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Chemical ID: 5998809

CCCNC(=O)CN1CN(C2(C1=O)CCN(CC2)C(=O)C34CC5CC(C3)CC(C5)C4)c6ccccc6

Chemical ID:

5998809

Name [?]:

2-[8-(1-adamantylcarbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]dec-3-yl]-N-propyl-acetamide

SMILES [?]:

CCCNC(=O)CN1CN(C2(C1=O)CCN(CC2)C(=O)C34CC5CC(C3)CC(C5)C4)c6ccccc6

InChi [?]:

InChI=1/C29H40N4O3/c1-2-10-30-25(34)19-32-20-33(24-6-4-3-5-7-24)29(27(32)36)8-11-31(12-9-29)26(35)28-16-21-13-22(17-28)15-23(14-21)18-28/h3-7,21-23H,2,8-20H2,1H3,(H,30,34)

InChi Info:

AuxInfo=1/1/N:1,2,34,33,35,32,36,14,18,3,15,17,24,27,29,26,22,30,7,9,25,23,28,31,5,19,12,21,11,4,16,8,10,6,20,13/E:(4,5)(6,7)(8,9)(11,12)(13,14,15)(16,17,18)(21,22,23)/rA:36cCCCNCOCNCNCCOCCNCCCOCCCCCCCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;s8;s9;s10;s8s11;d12;s11;s14;s15;s16;s11s17;s16;d19;s19;s21;s22;s23;s24;s21s25;s25;s27;s23s28;s21s28;s10;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₄₀N₄O₃
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	12.9733
Area:	691.561
Solvation:	-4.31571
Coulombic:	-62.8697

Bond Count [?]

All:	41
Single:	35
Double:	6
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	492.653
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.32
LogP (Chemaxon):	3.19

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value