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Chemical ID: 6042019
Chemical ID:
6042019
Name [?]:
5-[3-[4-(benzo[1,3]dioxol-5-ylmethyl)piperazin-1-yl]carbonylpropyl]-8-(1,1-dimethylpropyl)-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one
SMILES [?]:
CCC(C)(C)c1ccc2c(c1)N(C(=O)CO2)CCCC(=O)N3CCN(CC3)Cc4ccc5c(c4)OCO5
InChi [?]:
InChI=1/C29H37N3O5/c1-4-29(2,3)22-8-10-24-23(17-22)32(28(34)19-35-24)11-5-6-27(33)31-14-12-30(13-15-31)18-21-7-9-25-26(16-21)37-20-36-25/h7-10,16-17H,4-6,11-15,18-20H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,4,5,2,18,19,30,7,31,8,17,24,26,23,27,34,11,28,15,36,29,6,10,9,32,33,20,13,3,25,22,12,21,14,16,37,35/E:(2,3)(12,13)(14,15)/rA:37nCCCCCCCCCCCNCOCOCCCCONCCNCCCCCCCCCOCO/rB:s1;s2;s3;s3;s3;s6;d7;s8;d9;d6s10;s10;s12;d13;s13;s9s15;s12;s17;s18;s19;d20;s20;s22;s23;s24;s25;s22s26;s25;s28;s29;d30;s31;d32;d29s33;s33;s35;s32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H37N3O5 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.929 |
Area: | 772.636 |
Solvation: | -6.3869 |
Coulombic: | -62.1828 |
Bond Count [?]
All: | 41 |
Single: | 33 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 507.621 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 4.12 |
LogP (Chemaxon): | 3.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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