(2R)-4-[(2S)-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

C32H34ClFN6O — CID 59884898

IUPAC(2R)-4-[(2S)-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
SMILESO=C([C@H]1CN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CCN1)N(CCCn1ccnc1)Cc1ccc(F)cc1
InChIInChI=1S/C32H34ClFN6O/c33-26-8-11-28-25(19-26)7-6-24-3-1-12-37-30(24)31(28)39-18-14-36-29(21-39)32(41)40(16-2-15-38-17-13-35-22-38)20-23-4-9-27(34)10-5-23/h1,3-5,8-13,17,19,22,29,31,36H,2,6-7,14-16,18,20-21H2/t29-,31+/m1/s1
InChIKeyURPIPTDGYWIKJR-VEEOACQBSA-N
MW573.12 g/mol
LogP4.65
Rot. Bonds8

About (2R)-4-[(2S)-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

(2R)-4-[(2S)-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 (PubChem CID 59884898) has the molecular formula C32H34ClFN6O and a molecular weight of 573.12 g/mol. Its IUPAC name is (2R)-4-[(2S)-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.

Molecular Properties

Compound Name(2R)-4-[(2S)-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
PubChem CID59884898
Molecular FormulaC32H34ClFN6O
Molecular Weight573.12 g/mol
Exact Mass572.25
IUPAC Name(2R)-4-[(2S)-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
SMILESO=C([C@H]1CN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CCN1)N(CCCn1ccnc1)Cc1ccc(F)cc1
InChIInChI=1S/C32H34ClFN6O/c33-26-8-11-28-25(19-26)7-6-24-3-1-12-37-30(24)31(28)39-18-14-36-29(21-39)32(41)40(16-2-15-38-17-13-35-22-38)20-23-4-9-27(34)10-5-23/h1,3-5,8-13,17,19,22,29,31,36H,2,6-7,14-16,18,20-21H2/t29-,31+/m1/s1
InChIKeyURPIPTDGYWIKJR-VEEOACQBSA-N
XLogP4.65
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.12
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-4-[(2S)-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 with MolForge

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Related Compounds

(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
MAT-POS-61f37a1a-13
CID 156906257
(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-(3-Chloro-phenyl)-4-{3-[6-(4-chloro-phenyl)-pyridin-3-ylmethyl]-3H-imidazol-4-ylmethyl}-piperazin-2-one
CID 44458867
N-(trans-4-(5'-chloro-6-(3-fluorobenzylamino)-2,4'-bipyridin-2'-yl-amino)cyclohexyl)-2-(dimethylamino)acetamide
CID 66936913
(2S)-N-[[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methyl]-1-methylpyrrolidine-2-carboxamide
CID 68405140
(2S)-N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]-1-methylpyrrolidine-2-carboxamide
CID 68405496
[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone
CID 70794043

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(2S)-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?
The IUPAC name of (2R)-4-[(2S)-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 59884898) is (2R)-4-[(2S)-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.
What is the SMILES notation for (2R)-4-[(2S)-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?
The canonical SMILES for (2R)-4-[(2S)-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 is O=C([C@H]1CN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CCN1)N(CCCn1ccnc1)Cc1ccc(F)cc1.
What is the InChIKey of (2R)-4-[(2S)-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?
The InChIKey is URPIPTDGYWIKJR-VEEOACQBSA-N. The full InChI is InChI=1S/C32H34ClFN6O/c33-26-8-11-28-25(19-26)7-6-24-3-1-12-37-30(24)31(28)39-18-14-36-29(21-39)32(41)40(16-2-15-38-17-13-35-22-38)20-23-4-9-27(34)10-5-23/h1,3-5,8-13,17,19,22,29,31,36H,2,6-7,14-16,18,20-21H2/t29-,31+/m1/s1.
What are the key properties of (2R)-4-[(2S)-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?
(2R)-4-[(2S)-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 has a molecular weight of 573.12 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(2S)-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 is sourced from PubChem (CID 59884898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).