(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

C27H33ClN6O — CID 59884773

IUPAC(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
SMILESCN(CCCn1ccnc1)C(=O)[C@H]1CN(C2c3ncccc3CCc3cccc(Cl)c32)CCN1C
InChIInChI=1S/C27H33ClN6O/c1-31-16-17-34(18-23(31)27(35)32(2)13-5-14-33-15-12-29-19-33)26-24-20(6-3-8-22(24)28)9-10-21-7-4-11-30-25(21)26/h3-4,6-8,11-12,15,19,23,26H,5,9-10,13-14,16-18H2,1-2H3/t23-,26?/m1/s1
InChIKeyBVCLIPDCMOOFLK-GEPVFLLWSA-N
MW493.06 g/mol
LogP3.28
Rot. Bonds6

About (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

(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 (PubChem CID 59884773) has the molecular formula C27H33ClN6O and a molecular weight of 493.06 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59884773
Molecular FormulaC27H33ClN6O
Molecular Weight493.06 g/mol
Exact Mass492.24
IUPAC Name(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
SMILESCN(CCCn1ccnc1)C(=O)[C@H]1CN(C2c3ncccc3CCc3cccc(Cl)c32)CCN1C
InChIInChI=1S/C27H33ClN6O/c1-31-16-17-34(18-23(31)27(35)32(2)13-5-14-33-15-12-29-19-33)26-24-20(6-3-8-22(24)28)9-10-21-7-4-11-30-25(21)26/h3-4,6-8,11-12,15,19,23,26H,5,9-10,13-14,16-18H2,1-2H3/t23-,26?/m1/s1
InChIKeyBVCLIPDCMOOFLK-GEPVFLLWSA-N
XLogP3.28
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.06
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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-(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
(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
1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-methylpiperazin-2-yl]ethanone
CID 18713261
1-[4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-methylpiperazin-2-yl]ethanone
CID 59880675
(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-(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
(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
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-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-(2-imidazol-1-ylethyl)-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide
CID 59884579
N-(3-imidazol-1-ylpropyl)-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide
CID 74244457
5-bromo-N-(3-imidazol-1-ylpropyl)-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 166220000

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(CCCn1ccnc1)C(=O)[C@H]1CN(C2c3ncccc3CCc3cccc(Cl)c32)CCN1C.
What is the InChIKey of (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?
The InChIKey is BVCLIPDCMOOFLK-GEPVFLLWSA-N. The full InChI is InChI=1S/C27H33ClN6O/c1-31-16-17-34(18-23(31)27(35)32(2)13-5-14-33-15-12-29-19-33)26-24-20(6-3-8-22(24)28)9-10-21-7-4-11-30-25(21)26/h3-4,6-8,11-12,15,19,23,26H,5,9-10,13-14,16-18H2,1-2H3/t23-,26?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 493.06 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59884773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).