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-[cyclopropylmethyl-[2-(5-methyl-1H-imidazol-4-yl)ethyl]carbamoyl]piperazine-1-carboxylate

C36H45ClN6O3 — CID 59884645

IUPACcyclohexyl (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-[cyclopropylmethyl-[2-(5-methyl-1H-imidazol-4-yl)ethyl]carbamoyl]piperazine-1-carboxylate
SMILESCc1[nH]cnc1CCN(CC1CC1)C(=O)[C@H]1CN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CCN1C(=O)OC1CCCCC1
InChIInChI=1S/C36H45ClN6O3/c1-24-31(40-23-39-24)15-17-42(21-25-9-10-25)35(44)32-22-41(18-19-43(32)36(45)46-29-7-3-2-4-8-29)34-30-14-13-28(37)20-27(30)12-11-26-6-5-16-38-33(26)34/h5-6,13-14,16,20,23,25,29,32,34H,2-4,7-12,15,17-19,21-22H2,1H3,(H,39,40)/t32-,34+/m1/s1
InChIKeyIQRAIVLDAZFJEL-CWTKIQHKSA-N
MW645.25 g/mol
LogP5.89
Rot. Bonds8

About 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-[cyclopropylmethyl-[2-(5-methyl-1H-imidazol-4-yl)ethyl]carbamoyl]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-[cyclopropylmethyl-[2-(5-methyl-1H-imidazol-4-yl)ethyl]carbamoyl]piperazine-1-carboxylate (PubChem CID 59884645) has the molecular formula C36H45ClN6O3 and a molecular weight of 645.25 g/mol. Its IUPAC name is 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-[cyclopropylmethyl-[2-(5-methyl-1H-imidazol-4-yl)ethyl]carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namecyclohexyl (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-[cyclopropylmethyl-[2-(5-methyl-1H-imidazol-4-yl)ethyl]carbamoyl]piperazine-1-carboxylate
PubChem CID59884645
Molecular FormulaC36H45ClN6O3
Molecular Weight645.25 g/mol
Exact Mass644.32
IUPAC Namecyclohexyl (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-[cyclopropylmethyl-[2-(5-methyl-1H-imidazol-4-yl)ethyl]carbamoyl]piperazine-1-carboxylate
SMILESCc1[nH]cnc1CCN(CC1CC1)C(=O)[C@H]1CN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CCN1C(=O)OC1CCCCC1
InChIInChI=1S/C36H45ClN6O3/c1-24-31(40-23-39-24)15-17-42(21-25-9-10-25)35(44)32-22-41(18-19-43(32)36(45)46-29-7-3-2-4-8-29)34-30-14-13-28(37)20-27(30)12-11-26-6-5-16-38-33(26)34/h5-6,13-14,16,20,23,25,29,32,34H,2-4,7-12,15,17-19,21-22H2,1H3,(H,39,40)/t32-,34+/m1/s1
InChIKeyIQRAIVLDAZFJEL-CWTKIQHKSA-N
XLogP5.89
TPSA94.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.25
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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-[cyclopropylmethyl-[2-(5-methyl-1H-imidazol-4-yl)ethyl]carbamoyl]piperazine-1-carboxylate 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-(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
4-(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-(1H-imidazol-5-yl)ethyl]-1-pentanoylpiperazine-2-carboxamide
CID 44407064
4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(1H-imidazol-2-ylmethyl)-1-pentanoylpiperazine-2-carboxamide
CID 44407069
4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(1H-imidazol-5-ylmethyl)-1-pentanoylpiperazine-2-carboxamide
CID 44407072
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-(1H-imidazol-5-yl)propyl]piperazine-1,2-dicarboxamide
CID 44407090
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-[2-(3-methylimidazol-4-yl)ethyl]piperazine-1,2-dicarboxamide
CID 44407106
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-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1,2-dicarboxamide
CID 44407107
cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-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
CID 9918048
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-(4-methylimidazol-1-yl)propyl]carbamoyl]piperazine-1-carboxylate
CID 9940050
cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate
CID 10212282

Frequently Asked Questions

What is the IUPAC name of 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-[cyclopropylmethyl-[2-(5-methyl-1H-imidazol-4-yl)ethyl]carbamoyl]piperazine-1-carboxylate?
The IUPAC name of 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-[cyclopropylmethyl-[2-(5-methyl-1H-imidazol-4-yl)ethyl]carbamoyl]piperazine-1-carboxylate (CID 59884645) is 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-[cyclopropylmethyl-[2-(5-methyl-1H-imidazol-4-yl)ethyl]carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for 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-[cyclopropylmethyl-[2-(5-methyl-1H-imidazol-4-yl)ethyl]carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for 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-[cyclopropylmethyl-[2-(5-methyl-1H-imidazol-4-yl)ethyl]carbamoyl]piperazine-1-carboxylate is Cc1[nH]cnc1CCN(CC1CC1)C(=O)[C@H]1CN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CCN1C(=O)OC1CCCCC1.
What is the InChIKey of 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-[cyclopropylmethyl-[2-(5-methyl-1H-imidazol-4-yl)ethyl]carbamoyl]piperazine-1-carboxylate?
The InChIKey is IQRAIVLDAZFJEL-CWTKIQHKSA-N. The full InChI is InChI=1S/C36H45ClN6O3/c1-24-31(40-23-39-24)15-17-42(21-25-9-10-25)35(44)32-22-41(18-19-43(32)36(45)46-29-7-3-2-4-8-29)34-30-14-13-28(37)20-27(30)12-11-26-6-5-16-38-33(26)34/h5-6,13-14,16,20,23,25,29,32,34H,2-4,7-12,15,17-19,21-22H2,1H3,(H,39,40)/t32-,34+/m1/s1.
What are the key properties of 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-[cyclopropylmethyl-[2-(5-methyl-1H-imidazol-4-yl)ethyl]carbamoyl]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-[cyclopropylmethyl-[2-(5-methyl-1H-imidazol-4-yl)ethyl]carbamoyl]piperazine-1-carboxylate has a molecular weight of 645.25 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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-[cyclopropylmethyl-[2-(5-methyl-1H-imidazol-4-yl)ethyl]carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 59884645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).