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Chemical ID: 5884920

Cc1cccc(c1)n2c(cc(n2)C(C)(C)C)NC(=O)CN(CCC(C)C)C(=O)c3ccc4c(c3)OCO4

Chemical ID:

5884920

Name [?]:

N-isopentyl-N-[[2-(m-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]benzo[1,3]dioxole-5-carboxamide

SMILES [?]:

Cc1cccc(c1)n2c(cc(n2)C(C)(C)C)NC(=O)CN(CCC(C)C)C(=O)c3ccc4c(c3)OCO4

InChi [?]:

InChI=1/C29H36N4O4/c1-19(2)12-13-32(28(35)21-10-11-23-24(15-21)37-18-36-23)17-27(34)30-26-16-25(29(4,5)6)31-33(26)22-9-7-8-20(3)14-22/h7-11,14-16,19H,12-13,17-18H2,1-6H3,(H,30,34)

InChi Info:

AuxInfo=1/1/N:25,26,1,14,15,16,4,3,5,30,31,23,22,7,34,10,20,36,24,2,29,6,32,33,11,9,18,27,13,17,12,21,8,19,28,37,35/E:(1,2)(4,5,6)/rA:37nCCCCCCCNCCCNCCCCNCOCNCCCCCCOCCCCCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;s8d11;s11;s13;s13;s13;s9;s17;d18;s18;s20;s21;s22;s23;s24;s24;s21;d27;s27;s29;d30;s31;d32;d29s33;s33;s35;s32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₆N₄O₄
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	13.7223
Area:	773.914
Solvation:	-5.62553
Coulombic:	-59.7397

Bond Count [?]

All:	40
Single:	30
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	504.621
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.88
LogP (Chemaxon):	5.89

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