[(2S)-4-(4-acetylpiperazin-1-yl)-2-[3-(2-chlorophenyl)propanoyl-methylamino]butyl] N-isoquinolin-3-ylcarbamate

C30H36ClN5O4 — CID 149210178

IUPAC[(2S)-4-(4-acetylpiperazin-1-yl)-2-[3-(2-chlorophenyl)propanoyl-methylamino]butyl] N-isoquinolin-3-ylcarbamate
SMILESCC(=O)N1CCN(CC[C@@H](COC(=O)Nc2cc3ccccc3cn2)N(C)C(=O)CCc2ccccc2Cl)CC1
InChIInChI=1S/C30H36ClN5O4/c1-22(37)36-17-15-35(16-18-36)14-13-26(34(2)29(38)12-11-23-7-5-6-10-27(23)31)21-40-30(39)33-28-19-24-8-3-4-9-25(24)20-32-28/h3-10,19-20,26H,11-18,21H2,1-2H3,(H,32,33,39)/t26-/m0/s1
InChIKeyXGKSKFGLQNCAAH-SANMLTNESA-N
MW566.10 g/mol
LogP4.45
Rot. Bonds10

About [(2S)-4-(4-acetylpiperazin-1-yl)-2-[3-(2-chlorophenyl)propanoyl-methylamino]butyl] N-isoquinolin-3-ylcarbamate

[(2S)-4-(4-acetylpiperazin-1-yl)-2-[3-(2-chlorophenyl)propanoyl-methylamino]butyl] N-isoquinolin-3-ylcarbamate (PubChem CID 149210178) has the molecular formula C30H36ClN5O4 and a molecular weight of 566.10 g/mol. Its IUPAC name is [(2S)-4-(4-acetylpiperazin-1-yl)-2-[3-(2-chlorophenyl)propanoyl-methylamino]butyl] N-isoquinolin-3-ylcarbamate.

Molecular Properties

Compound Name[(2S)-4-(4-acetylpiperazin-1-yl)-2-[3-(2-chlorophenyl)propanoyl-methylamino]butyl] N-isoquinolin-3-ylcarbamate
PubChem CID149210178
Molecular FormulaC30H36ClN5O4
Molecular Weight566.10 g/mol
Exact Mass565.25
IUPAC Name[(2S)-4-(4-acetylpiperazin-1-yl)-2-[3-(2-chlorophenyl)propanoyl-methylamino]butyl] N-isoquinolin-3-ylcarbamate
SMILESCC(=O)N1CCN(CC[C@@H](COC(=O)Nc2cc3ccccc3cn2)N(C)C(=O)CCc2ccccc2Cl)CC1
InChIInChI=1S/C30H36ClN5O4/c1-22(37)36-17-15-35(16-18-36)14-13-26(34(2)29(38)12-11-23-7-5-6-10-27(23)31)21-40-30(39)33-28-19-24-8-3-4-9-25(24)20-32-28/h3-10,19-20,26H,11-18,21H2,1-2H3,(H,32,33,39)/t26-/m0/s1
InChIKeyXGKSKFGLQNCAAH-SANMLTNESA-N
XLogP4.45
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.10
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(4-acetylpiperazin-1-yl)-2-[3-(2-chlorophenyl)propanoyl-methylamino]butyl] N-isoquinolin-3-ylcarbamate?
The IUPAC name of [(2S)-4-(4-acetylpiperazin-1-yl)-2-[3-(2-chlorophenyl)propanoyl-methylamino]butyl] N-isoquinolin-3-ylcarbamate (CID 149210178) is [(2S)-4-(4-acetylpiperazin-1-yl)-2-[3-(2-chlorophenyl)propanoyl-methylamino]butyl] N-isoquinolin-3-ylcarbamate.
What is the SMILES notation for [(2S)-4-(4-acetylpiperazin-1-yl)-2-[3-(2-chlorophenyl)propanoyl-methylamino]butyl] N-isoquinolin-3-ylcarbamate?
The canonical SMILES for [(2S)-4-(4-acetylpiperazin-1-yl)-2-[3-(2-chlorophenyl)propanoyl-methylamino]butyl] N-isoquinolin-3-ylcarbamate is CC(=O)N1CCN(CC[C@@H](COC(=O)Nc2cc3ccccc3cn2)N(C)C(=O)CCc2ccccc2Cl)CC1.
What is the InChIKey of [(2S)-4-(4-acetylpiperazin-1-yl)-2-[3-(2-chlorophenyl)propanoyl-methylamino]butyl] N-isoquinolin-3-ylcarbamate?
The InChIKey is XGKSKFGLQNCAAH-SANMLTNESA-N. The full InChI is InChI=1S/C30H36ClN5O4/c1-22(37)36-17-15-35(16-18-36)14-13-26(34(2)29(38)12-11-23-7-5-6-10-27(23)31)21-40-30(39)33-28-19-24-8-3-4-9-25(24)20-32-28/h3-10,19-20,26H,11-18,21H2,1-2H3,(H,32,33,39)/t26-/m0/s1.
What are the key properties of [(2S)-4-(4-acetylpiperazin-1-yl)-2-[3-(2-chlorophenyl)propanoyl-methylamino]butyl] N-isoquinolin-3-ylcarbamate?
[(2S)-4-(4-acetylpiperazin-1-yl)-2-[3-(2-chlorophenyl)propanoyl-methylamino]butyl] N-isoquinolin-3-ylcarbamate has a molecular weight of 566.10 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-(4-acetylpiperazin-1-yl)-2-[3-(2-chlorophenyl)propanoyl-methylamino]butyl] N-isoquinolin-3-ylcarbamate is sourced from PubChem (CID 149210178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).