(2R)-4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-2-N-benzyl-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)piperazine-1,2-dicarboxamide

C39H47N7O2 — CID 10122276

IUPAC(2R)-4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-2-N-benzyl-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)piperazine-1,2-dicarboxamide
SMILESO=C([C@H]1CN(C2c3ccccc3CCc3cccnc32)CCN1C(=O)NC1CCCCC1)N(CCCn1ccnc1)Cc1ccccc1
InChIInChI=1S/C39H47N7O2/c47-38(45(27-30-11-3-1-4-12-30)23-10-22-43-24-21-40-29-43)35-28-44(25-26-46(35)39(48)42-33-15-5-2-6-16-33)37-34-17-8-7-13-31(34)18-19-32-14-9-20-41-36(32)37/h1,3-4,7-9,11-14,17,20-21,24,29,33,35,37H,2,5-6,10,15-16,18-19,22-23,25-28H2,(H,42,48)/t35-,37?/m1/s1
InChIKeyOGOWVDBWUOQDSV-BNWGQQNKSA-N
MW645.85 g/mol
LogP5.61
Rot. Bonds9

About (2R)-4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-2-N-benzyl-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)piperazine-1,2-dicarboxamide

(2R)-4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-2-N-benzyl-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)piperazine-1,2-dicarboxamide (PubChem CID 10122276) has the molecular formula C39H47N7O2 and a molecular weight of 645.85 g/mol. Its IUPAC name is (2R)-4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-2-N-benzyl-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)piperazine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R)-4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-2-N-benzyl-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)piperazine-1,2-dicarboxamide
PubChem CID10122276
Molecular FormulaC39H47N7O2
Molecular Weight645.85 g/mol
Exact Mass645.38
IUPAC Name(2R)-4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-2-N-benzyl-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)piperazine-1,2-dicarboxamide
SMILESO=C([C@H]1CN(C2c3ccccc3CCc3cccnc32)CCN1C(=O)NC1CCCCC1)N(CCCn1ccnc1)Cc1ccccc1
InChIInChI=1S/C39H47N7O2/c47-38(45(27-30-11-3-1-4-12-30)23-10-22-43-24-21-40-29-43)35-28-44(25-26-46(35)39(48)42-33-15-5-2-6-16-33)37-34-17-8-7-13-31(34)18-19-32-14-9-20-41-36(32)37/h1,3-4,7-9,11-14,17,20-21,24,29,33,35,37H,2,5-6,10,15-16,18-19,22-23,25-28H2,(H,42,48)/t35-,37?/m1/s1
InChIKeyOGOWVDBWUOQDSV-BNWGQQNKSA-N
XLogP5.61
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.85
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-2-N-benzyl-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)piperazine-1,2-dicarboxamide with MolForge

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Related Compounds

(2R)-2-N-benzyl-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-N-cyclohexyl-2-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-1,2-dicarboxamide
CID 10462340
(2R)-2-N-benzyl-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-N-(3-imidazol-1-ylpropyl)-1-N-propan-2-ylpiperazine-1,2-dicarboxamide
CID 59884934
(2R)-2-N-benzyl-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-N-(3-imidazol-1-ylpropyl)-1-N,1-N-dimethylpiperazine-1,2-dicarboxamide
CID 59884606
(2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)-2-N-methylpiperazine-1,2-dicarboxamide
CID 59884722
cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-6-bromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl]piperazine-1-carboxylate
CID 59884649
tert-butyl (2R)-2-[benzyl(3-imidazol-1-ylpropyl)carbamoyl]-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate
CID 59884805
(2R)-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-[(4-fluorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)piperazine-2-carboxamide
CID 59884905
propan-2-yl 2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate
CID 142002563
cyclohexyl (2R)-2-[benzyl-[3-(2,4-dimethylpyrrol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-2-[benzyl-[3-(2-ethylimidazol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-2-[benzyl-[3-(2-ethylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(4-fluorophenyl)methyl-[3-(3-methylpyrrol-1-yl)propyl]carbamoyl]piperazine-1-carboxylate;methane
CID 159418816
N-(3-imidazol-1-ylpropyl)-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide
CID 74244457
(2R)-N-benzyl-4-(15-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-methyl-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide
CID 59884926
(2R)-4-(15-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(3-imidazol-1-ylpropyl)-N,1-dimethylpiperazine-2-carboxamide
CID 59884773

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-2-N-benzyl-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)piperazine-1,2-dicarboxamide?
The IUPAC name of (2R)-4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-2-N-benzyl-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)piperazine-1,2-dicarboxamide (CID 10122276) is (2R)-4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-2-N-benzyl-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)piperazine-1,2-dicarboxamide.
What is the SMILES notation for (2R)-4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-2-N-benzyl-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)piperazine-1,2-dicarboxamide?
The canonical SMILES for (2R)-4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-2-N-benzyl-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)piperazine-1,2-dicarboxamide is O=C([C@H]1CN(C2c3ccccc3CCc3cccnc32)CCN1C(=O)NC1CCCCC1)N(CCCn1ccnc1)Cc1ccccc1.
What is the InChIKey of (2R)-4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-2-N-benzyl-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)piperazine-1,2-dicarboxamide?
The InChIKey is OGOWVDBWUOQDSV-BNWGQQNKSA-N. The full InChI is InChI=1S/C39H47N7O2/c47-38(45(27-30-11-3-1-4-12-30)23-10-22-43-24-21-40-29-43)35-28-44(25-26-46(35)39(48)42-33-15-5-2-6-16-33)37-34-17-8-7-13-31(34)18-19-32-14-9-20-41-36(32)37/h1,3-4,7-9,11-14,17,20-21,24,29,33,35,37H,2,5-6,10,15-16,18-19,22-23,25-28H2,(H,42,48)/t35-,37?/m1/s1.
What are the key properties of (2R)-4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-2-N-benzyl-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)piperazine-1,2-dicarboxamide?
(2R)-4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-2-N-benzyl-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)piperazine-1,2-dicarboxamide has a molecular weight of 645.85 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-2-N-benzyl-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)piperazine-1,2-dicarboxamide is sourced from PubChem (CID 10122276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).