8-chloro-3-[[(3S)-3-methylpiperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide

C31H33ClN4O2 — CID 67132704

IUPAC8-chloro-3-[[(3S)-3-methylpiperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(CN2CCN[C@@H](C)C2)n(-c2ccccc2)c(=O)c2c(Cl)cccc12)c1ccccc1
InChIInChI=1S/C31H33ClN4O2/c1-3-26(22-11-6-4-7-12-22)34-30(37)29-24-15-10-16-25(32)28(24)31(38)36(23-13-8-5-9-14-23)27(29)20-35-18-17-33-21(2)19-35/h4-16,21,26,33H,3,17-20H2,1-2H3,(H,34,37)/t21-,26-/m0/s1
InChIKeyRBRNEFCHAUSOBH-LVXARBLLSA-N
MW529.08 g/mol
LogP5.32
Rot. Bonds7

About 8-chloro-3-[[(3S)-3-methylpiperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide

8-chloro-3-[[(3S)-3-methylpiperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide (PubChem CID 67132704) has the molecular formula C31H33ClN4O2 and a molecular weight of 529.08 g/mol. Its IUPAC name is 8-chloro-3-[[(3S)-3-methylpiperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide.

Molecular Properties

Compound Name8-chloro-3-[[(3S)-3-methylpiperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
PubChem CID67132704
Molecular FormulaC31H33ClN4O2
Molecular Weight529.08 g/mol
Exact Mass528.23
IUPAC Name8-chloro-3-[[(3S)-3-methylpiperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(CN2CCN[C@@H](C)C2)n(-c2ccccc2)c(=O)c2c(Cl)cccc12)c1ccccc1
InChIInChI=1S/C31H33ClN4O2/c1-3-26(22-11-6-4-7-12-22)34-30(37)29-24-15-10-16-25(32)28(24)31(38)36(23-13-8-5-9-14-23)27(29)20-35-18-17-33-21(2)19-35/h4-16,21,26,33H,3,17-20H2,1-2H3,(H,34,37)/t21-,26-/m0/s1
InChIKeyRBRNEFCHAUSOBH-LVXARBLLSA-N
XLogP5.32
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.08
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[[(3S)-3-methylpiperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?
The IUPAC name of 8-chloro-3-[[(3S)-3-methylpiperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide (CID 67132704) is 8-chloro-3-[[(3S)-3-methylpiperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide.
What is the SMILES notation for 8-chloro-3-[[(3S)-3-methylpiperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?
The canonical SMILES for 8-chloro-3-[[(3S)-3-methylpiperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide is CC[C@H](NC(=O)c1c(CN2CCN[C@@H](C)C2)n(-c2ccccc2)c(=O)c2c(Cl)cccc12)c1ccccc1.
What is the InChIKey of 8-chloro-3-[[(3S)-3-methylpiperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?
The InChIKey is RBRNEFCHAUSOBH-LVXARBLLSA-N. The full InChI is InChI=1S/C31H33ClN4O2/c1-3-26(22-11-6-4-7-12-22)34-30(37)29-24-15-10-16-25(32)28(24)31(38)36(23-13-8-5-9-14-23)27(29)20-35-18-17-33-21(2)19-35/h4-16,21,26,33H,3,17-20H2,1-2H3,(H,34,37)/t21-,26-/m0/s1.
What are the key properties of 8-chloro-3-[[(3S)-3-methylpiperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?
8-chloro-3-[[(3S)-3-methylpiperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide has a molecular weight of 529.08 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[[(3S)-3-methylpiperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 67132704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).