(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)-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide

C33H37ClN6O — CID 10144568

IUPAC(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)-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide
SMILESCc1cn(CCCN(Cc2ccccc2)C(=O)[C@H]2CN(C3c4ncccc4CCc4cccc(Cl)c43)CCN2)cn1
InChIInChI=1S/C33H37ClN6O/c1-24-20-38(23-37-24)17-7-18-40(21-25-8-3-2-4-9-25)33(41)29-22-39(19-16-35-29)32-30-26(10-5-12-28(30)34)13-14-27-11-6-15-36-31(27)32/h2-6,8-12,15,20,23,29,32,35H,7,13-14,16-19,21-22H2,1H3/t29-,32?/m1/s1
InChIKeyPBXHQVZTDNYYFB-UYEDPJPISA-N
MW569.15 g/mol
LogP4.82
Rot. Bonds8

About (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)-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide

(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)-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide (PubChem CID 10144568) has the molecular formula C33H37ClN6O and a molecular weight of 569.15 g/mol. Its IUPAC name is (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)-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name(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)-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide
PubChem CID10144568
Molecular FormulaC33H37ClN6O
Molecular Weight569.15 g/mol
Exact Mass568.27
IUPAC Name(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)-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide
SMILESCc1cn(CCCN(Cc2ccccc2)C(=O)[C@H]2CN(C3c4ncccc4CCc4cccc(Cl)c43)CCN2)cn1
InChIInChI=1S/C33H37ClN6O/c1-24-20-38(23-37-24)17-7-18-40(21-25-8-3-2-4-9-25)33(41)29-22-39(19-16-35-29)32-30-26(10-5-12-28(30)34)13-14-27-11-6-15-36-31(27)32/h2-6,8-12,15,20,23,29,32,35H,7,13-14,16-19,21-22H2,1H3/t29-,32?/m1/s1
InChIKeyPBXHQVZTDNYYFB-UYEDPJPISA-N
XLogP4.82
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.15
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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)-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methyl-N-(2-(pyridin-2-yl)ethyl)imidazo[1,2-a]pyrimidine-2-carboxamide
CID 46900258
(2R)-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]-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)piperazine-1,2-dicarboxamide
CID 9809959
4-[(11S)-8-Chloro-6-[(1-methyl-1H-imidazol-5-yl)methyl]-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl]-N-(4-cyanophenyl)-1-piperazinecarboxamide
CID 46231823
4-[(2S)-13-chloro-10-(1H-imidazol-5-ylmethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
CID 46231897
4-(6-(Aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidine-2-carbonyl)piperazin-2-one
CID 46899593
6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methyl-N-(2-(pyridin-3-yl)ethyl)imidazo[1,2-a]pyrimidine-2-carboxamide
CID 46900108
6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methyl-N-(2-(pyridin-4-yl)ethyl)imidazo[1,2-a]pyrimidine-2-carboxamide
CID 46900259
(2S)-1-(6,15-dibromo-13-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)piperidine-2-carboxamide
CID 11399390
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)piperazine-1,2-dicarboxamide
CID 44406950
4-(3-Bromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl)-N1-cyclohexyl-N2-[2-(1H-imidazol-5-yl)ethyl]-1,2-piperazinedicarboxamide
CID 44407105
1-(4-chlorophenyl)-N-cyclohexyl-2-(2-ethylphenyl)-1H-imidazole-4-carboxamide
CID 44425207
1-(3-Chloro-phenyl)-4-{3-[6-(4-chloro-phenyl)-pyridin-3-ylmethyl]-3H-imidazol-4-ylmethyl}-piperazin-2-one
CID 44458867

Frequently Asked Questions

What is the IUPAC name of (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)-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide?
The IUPAC name of (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)-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide (CID 10144568) is (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)-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide.
What is the SMILES notation for (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)-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide?
The canonical SMILES for (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)-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide is Cc1cn(CCCN(Cc2ccccc2)C(=O)[C@H]2CN(C3c4ncccc4CCc4cccc(Cl)c43)CCN2)cn1.
What is the InChIKey of (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)-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide?
The InChIKey is PBXHQVZTDNYYFB-UYEDPJPISA-N. The full InChI is InChI=1S/C33H37ClN6O/c1-24-20-38(23-37-24)17-7-18-40(21-25-8-3-2-4-9-25)33(41)29-22-39(19-16-35-29)32-30-26(10-5-12-28(30)34)13-14-27-11-6-15-36-31(27)32/h2-6,8-12,15,20,23,29,32,35H,7,13-14,16-19,21-22H2,1H3/t29-,32?/m1/s1.
What are the key properties of (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)-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide?
(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)-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide has a molecular weight of 569.15 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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)-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide is sourced from PubChem (CID 10144568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).