cyclohexyl (2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxylate

C36H44ClFN6O3 — CID 10197090

IUPACcyclohexyl (2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxylate
SMILESCc1cn(C[C@H]2CCCN(C(=O)[C@H]3CN(C4c5ccc(Cl)cc5CCc5cc(F)cnc54)CCN3C(=O)OC3CCCCC3)C2)cn1
InChIInChI=1S/C36H44ClFN6O3/c1-24-19-41(23-40-24)20-25-6-5-13-43(21-25)35(45)32-22-42(14-15-44(32)36(46)47-30-7-3-2-4-8-30)34-31-12-11-28(37)16-26(31)9-10-27-17-29(38)18-39-33(27)34/h11-12,16-19,23,25,30,32,34H,2-10,13-15,20-22H2,1H3/t25-,32-,34?/m1/s1
InChIKeyHVDJQJSNFBYQNJ-OZYWSGCKSA-N
MW663.24 g/mol
LogP5.96
Rot. Bonds5

About cyclohexyl (2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxylate

cyclohexyl (2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxylate (PubChem CID 10197090) has the molecular formula C36H44ClFN6O3 and a molecular weight of 663.24 g/mol. Its IUPAC name is cyclohexyl (2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namecyclohexyl (2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxylate
PubChem CID10197090
Molecular FormulaC36H44ClFN6O3
Molecular Weight663.24 g/mol
Exact Mass662.31
IUPAC Namecyclohexyl (2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxylate
SMILESCc1cn(C[C@H]2CCCN(C(=O)[C@H]3CN(C4c5ccc(Cl)cc5CCc5cc(F)cnc54)CCN3C(=O)OC3CCCCC3)C2)cn1
InChIInChI=1S/C36H44ClFN6O3/c1-24-19-41(23-40-24)20-25-6-5-13-43(21-25)35(45)32-22-42(14-15-44(32)36(46)47-30-7-3-2-4-8-30)34-31-12-11-28(37)16-26(31)9-10-27-17-29(38)18-39-33(27)34/h11-12,16-19,23,25,30,32,34H,2-10,13-15,20-22H2,1H3/t25-,32-,34?/m1/s1
InChIKeyHVDJQJSNFBYQNJ-OZYWSGCKSA-N
XLogP5.96
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.24
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze cyclohexyl (2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

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
1-{[6-(4-Chloro-2-methylphenyl)-2-(4-chlorophenyl)imidazo[1,2-A]pyridin-3-YL]methyl}-4-(3-methoxycyclohexanecarbonyl)piperazine
CID 83276231
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
1-[(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]-2-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 10283786
1-(1-t-Butoxycarbonyl-4-piperidinyl)-4-(4-fluorophenyl)-5-(2-chloro-4-pyridinyl)imidazole
CID 22005501
1-[4-(13-Chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]oxypiperidin-1-yl]ethoxy]propan-1-one
CID 22094756
propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-tritylimidazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 57963451
[(3R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazin-1-yl]-methylborinic acid
CID 58967235
[(3R)-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazin-1-yl]-methylborinic acid
CID 58967236

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxylate?
The IUPAC name of cyclohexyl (2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxylate (CID 10197090) is cyclohexyl (2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for cyclohexyl (2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for cyclohexyl (2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxylate is Cc1cn(C[C@H]2CCCN(C(=O)[C@H]3CN(C4c5ccc(Cl)cc5CCc5cc(F)cnc54)CCN3C(=O)OC3CCCCC3)C2)cn1.
What is the InChIKey of cyclohexyl (2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxylate?
The InChIKey is HVDJQJSNFBYQNJ-OZYWSGCKSA-N. The full InChI is InChI=1S/C36H44ClFN6O3/c1-24-19-41(23-40-24)20-25-6-5-13-43(21-25)35(45)32-22-42(14-15-44(32)36(46)47-30-7-3-2-4-8-30)34-31-12-11-28(37)16-26(31)9-10-27-17-29(38)18-39-33(27)34/h11-12,16-19,23,25,30,32,34H,2-10,13-15,20-22H2,1H3/t25-,32-,34?/m1/s1.
What are the key properties of cyclohexyl (2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxylate?
cyclohexyl (2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxylate has a molecular weight of 663.24 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 10197090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).