cyclohexyl (2S)-2-[2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]amino]-2-oxoethyl]-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

C41H48ClFN6O3 — CID 142002753

IUPACcyclohexyl (2S)-2-[2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]amino]-2-oxoethyl]-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
SMILESCc1cn(CCCN(Cc2ccccc2)C(=O)C[C@H]2CN([C@H]3c4ccc(Cl)cc4CCc4cc(F)cnc43)CCN2C(=O)OC2CCCCC2)cn1
InChIInChI=1S/C41H48ClFN6O3/c1-29-25-46(28-45-29)17-8-18-47(26-30-9-4-2-5-10-30)38(50)23-35-27-48(19-20-49(35)41(51)52-36-11-6-3-7-12-36)40-37-16-15-33(42)21-31(37)13-14-32-22-34(43)24-44-39(32)40/h2,4-5,9-10,15-16,21-22,24-25,28,35-36,40H,3,6-8,11-14,17-20,23,26-27H2,1H3/t35-,40-/m0/s1
InChIKeyXVONRQWROAYUMZ-HQLCXMBOSA-N
MW727.33 g/mol
LogP7.53
Rot. Bonds10

About cyclohexyl (2S)-2-[2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]amino]-2-oxoethyl]-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

cyclohexyl (2S)-2-[2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]amino]-2-oxoethyl]-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 (PubChem CID 142002753) has the molecular formula C41H48ClFN6O3 and a molecular weight of 727.33 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]amino]-2-oxoethyl]-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.

Molecular Properties

Compound Namecyclohexyl (2S)-2-[2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]amino]-2-oxoethyl]-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
PubChem CID142002753
Molecular FormulaC41H48ClFN6O3
Molecular Weight727.33 g/mol
Exact Mass726.35
IUPAC Namecyclohexyl (2S)-2-[2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]amino]-2-oxoethyl]-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
SMILESCc1cn(CCCN(Cc2ccccc2)C(=O)C[C@H]2CN([C@H]3c4ccc(Cl)cc4CCc4cc(F)cnc43)CCN2C(=O)OC2CCCCC2)cn1
InChIInChI=1S/C41H48ClFN6O3/c1-29-25-46(28-45-29)17-8-18-47(26-30-9-4-2-5-10-30)38(50)23-35-27-48(19-20-49(35)41(51)52-36-11-6-3-7-12-36)40-37-16-15-33(42)21-31(37)13-14-32-22-34(43)24-44-39(32)40/h2,4-5,9-10,15-16,21-22,24-25,28,35-36,40H,3,6-8,11-14,17-20,23,26-27H2,1H3/t35-,40-/m0/s1
InChIKeyXVONRQWROAYUMZ-HQLCXMBOSA-N
XLogP7.53
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.33
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze cyclohexyl (2S)-2-[2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]amino]-2-oxoethyl]-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 with MolForge

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Related Compounds

cyclohexyl 4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 46232103
cyclohexyl 4-[(2S)-13-chloro-10-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 59122525
cyclohexyl 4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 59122547
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
1-{[2-(4-Chlorophenyl)-6-(3-methylphenyl)imidazo[1,2-A]pyridin-3-YL]methyl}-4-(3-methoxycyclohexanecarbonyl)piperazine
CID 83277101
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

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S)-2-[2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]amino]-2-oxoethyl]-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?
The IUPAC name of cyclohexyl (2S)-2-[2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]amino]-2-oxoethyl]-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 142002753) is cyclohexyl (2S)-2-[2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]amino]-2-oxoethyl]-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.
What is the SMILES notation for cyclohexyl (2S)-2-[2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]amino]-2-oxoethyl]-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?
The canonical SMILES for cyclohexyl (2S)-2-[2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]amino]-2-oxoethyl]-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 is Cc1cn(CCCN(Cc2ccccc2)C(=O)C[C@H]2CN([C@H]3c4ccc(Cl)cc4CCc4cc(F)cnc43)CCN2C(=O)OC2CCCCC2)cn1.
What is the InChIKey of cyclohexyl (2S)-2-[2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]amino]-2-oxoethyl]-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?
The InChIKey is XVONRQWROAYUMZ-HQLCXMBOSA-N. The full InChI is InChI=1S/C41H48ClFN6O3/c1-29-25-46(28-45-29)17-8-18-47(26-30-9-4-2-5-10-30)38(50)23-35-27-48(19-20-49(35)41(51)52-36-11-6-3-7-12-36)40-37-16-15-33(42)21-31(37)13-14-32-22-34(43)24-44-39(32)40/h2,4-5,9-10,15-16,21-22,24-25,28,35-36,40H,3,6-8,11-14,17-20,23,26-27H2,1H3/t35-,40-/m0/s1.
What are the key properties of cyclohexyl (2S)-2-[2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]amino]-2-oxoethyl]-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?
cyclohexyl (2S)-2-[2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]amino]-2-oxoethyl]-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 has a molecular weight of 727.33 g/mol, XLogP of 7.53, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (2S)-2-[2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]amino]-2-oxoethyl]-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 is sourced from PubChem (CID 142002753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).