[(2R)-9-(2-chlorophenyl)-3-methyl-6-oxo-2-propan-2-ylnonyl] N-isoquinolin-3-ylcarbamate

C29H35ClN2O3 — CID 143764186

IUPAC[(2R)-9-(2-chlorophenyl)-3-methyl-6-oxo-2-propan-2-ylnonyl] N-isoquinolin-3-ylcarbamate
SMILESCC(C)[C@@H](COC(=O)Nc1cc2ccccc2cn1)C(C)CCC(=O)CCCc1ccccc1Cl
InChIInChI=1S/C29H35ClN2O3/c1-20(2)26(19-35-29(34)32-28-17-23-10-4-5-11-24(23)18-31-28)21(3)15-16-25(33)13-8-12-22-9-6-7-14-27(22)30/h4-7,9-11,14,17-18,20-21,26H,8,12-13,15-16,19H2,1-3H3,(H,31,32,34)/t21?,26-/m1/s1
InChIKeyZSWKAHPNEMBVTD-ZTDHTWSHSA-N
MW495.06 g/mol
LogP7.72
Rot. Bonds12

About [(2R)-9-(2-chlorophenyl)-3-methyl-6-oxo-2-propan-2-ylnonyl] N-isoquinolin-3-ylcarbamate

[(2R)-9-(2-chlorophenyl)-3-methyl-6-oxo-2-propan-2-ylnonyl] N-isoquinolin-3-ylcarbamate (PubChem CID 143764186) has the molecular formula C29H35ClN2O3 and a molecular weight of 495.06 g/mol. Its IUPAC name is [(2R)-9-(2-chlorophenyl)-3-methyl-6-oxo-2-propan-2-ylnonyl] N-isoquinolin-3-ylcarbamate.

Molecular Properties

Compound Name[(2R)-9-(2-chlorophenyl)-3-methyl-6-oxo-2-propan-2-ylnonyl] N-isoquinolin-3-ylcarbamate
PubChem CID143764186
Molecular FormulaC29H35ClN2O3
Molecular Weight495.06 g/mol
Exact Mass494.23
IUPAC Name[(2R)-9-(2-chlorophenyl)-3-methyl-6-oxo-2-propan-2-ylnonyl] N-isoquinolin-3-ylcarbamate
SMILESCC(C)[C@@H](COC(=O)Nc1cc2ccccc2cn1)C(C)CCC(=O)CCCc1ccccc1Cl
InChIInChI=1S/C29H35ClN2O3/c1-20(2)26(19-35-29(34)32-28-17-23-10-4-5-11-24(23)18-31-28)21(3)15-16-25(33)13-8-12-22-9-6-7-14-27(22)30/h4-7,9-11,14,17-18,20-21,26H,8,12-13,15-16,19H2,1-3H3,(H,31,32,34)/t21?,26-/m1/s1
InChIKeyZSWKAHPNEMBVTD-ZTDHTWSHSA-N
XLogP7.72
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.06
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-9-(2-chlorophenyl)-3-methyl-6-oxo-2-propan-2-ylnonyl] N-isoquinolin-3-ylcarbamate with MolForge

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Related Compounds

[(2R)-2-[3-(2-chlorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-isoquinolin-3-ylcarbamate
CID 153078575
(5S)-5-[3-(2-chlorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid
CID 149486389
[(2S)-4-(4-acetylpiperazin-1-yl)-2-[3-(2-chlorophenyl)propanoyl-methylamino]butyl] N-isoquinolin-3-ylcarbamate
CID 149210178
methyl (5S)-5-[3-(3-chloro-2-fluorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate
CID 158816121
2-[(2-chlorophenyl)methylcarbamoyl-methylamino]butyl N-isoquinolin-3-ylcarbamate
CID 76654859
(5S)-5-[(3-chloro-2-fluorophenyl)methylcarbamoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid
CID 66622947
(4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)pentanoic acid
CID 157168195
[(2S)-2-[[2-[(2,3-dichlorophenyl)methylamino]acetyl]amino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate
CID 91514236
[(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]pentyl] N-isoquinolin-3-ylcarbamate
CID 158113513
[2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-isoquinolin-3-ylcarbamate
CID 66622614
[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-hydroxypentyl] N-isoquinolin-3-ylcarbamate;methyl (4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)pentanoate
CID 162184968
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]hexyl] N-isoquinolin-3-ylcarbamate
CID 173001221

Frequently Asked Questions

What is the IUPAC name of [(2R)-9-(2-chlorophenyl)-3-methyl-6-oxo-2-propan-2-ylnonyl] N-isoquinolin-3-ylcarbamate?
The IUPAC name of [(2R)-9-(2-chlorophenyl)-3-methyl-6-oxo-2-propan-2-ylnonyl] N-isoquinolin-3-ylcarbamate (CID 143764186) is [(2R)-9-(2-chlorophenyl)-3-methyl-6-oxo-2-propan-2-ylnonyl] N-isoquinolin-3-ylcarbamate.
What is the SMILES notation for [(2R)-9-(2-chlorophenyl)-3-methyl-6-oxo-2-propan-2-ylnonyl] N-isoquinolin-3-ylcarbamate?
The canonical SMILES for [(2R)-9-(2-chlorophenyl)-3-methyl-6-oxo-2-propan-2-ylnonyl] N-isoquinolin-3-ylcarbamate is CC(C)[C@@H](COC(=O)Nc1cc2ccccc2cn1)C(C)CCC(=O)CCCc1ccccc1Cl.
What is the InChIKey of [(2R)-9-(2-chlorophenyl)-3-methyl-6-oxo-2-propan-2-ylnonyl] N-isoquinolin-3-ylcarbamate?
The InChIKey is ZSWKAHPNEMBVTD-ZTDHTWSHSA-N. The full InChI is InChI=1S/C29H35ClN2O3/c1-20(2)26(19-35-29(34)32-28-17-23-10-4-5-11-24(23)18-31-28)21(3)15-16-25(33)13-8-12-22-9-6-7-14-27(22)30/h4-7,9-11,14,17-18,20-21,26H,8,12-13,15-16,19H2,1-3H3,(H,31,32,34)/t21?,26-/m1/s1.
What are the key properties of [(2R)-9-(2-chlorophenyl)-3-methyl-6-oxo-2-propan-2-ylnonyl] N-isoquinolin-3-ylcarbamate?
[(2R)-9-(2-chlorophenyl)-3-methyl-6-oxo-2-propan-2-ylnonyl] N-isoquinolin-3-ylcarbamate has a molecular weight of 495.06 g/mol, XLogP of 7.72, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-9-(2-chlorophenyl)-3-methyl-6-oxo-2-propan-2-ylnonyl] N-isoquinolin-3-ylcarbamate is sourced from PubChem (CID 143764186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).