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

C36H35ClN4O3 — CID 67132508

IUPAC8-chloro-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(CN2CCC(O)(c3ccncc3)CC2)n(-c2ccccc2)c(=O)c2c(Cl)cccc12)c1ccccc1
InChIInChI=1S/C36H35ClN4O3/c1-2-30(25-10-5-3-6-11-25)39-34(42)33-28-14-9-15-29(37)32(28)35(43)41(27-12-7-4-8-13-27)31(33)24-40-22-18-36(44,19-23-40)26-16-20-38-21-17-26/h3-17,20-21,30,44H,2,18-19,22-24H2,1H3,(H,39,42)/t30-/m0/s1
InChIKeyWYTUSTOTXRKYSA-PMERELPUSA-N
MW607.15 g/mol
LogP6.40
Rot. Bonds8

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

8-chloro-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide (PubChem CID 67132508) has the molecular formula C36H35ClN4O3 and a molecular weight of 607.15 g/mol. Its IUPAC name is 8-chloro-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide.

Molecular Properties

Compound Name8-chloro-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
PubChem CID67132508
Molecular FormulaC36H35ClN4O3
Molecular Weight607.15 g/mol
Exact Mass606.24
IUPAC Name8-chloro-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(CN2CCC(O)(c3ccncc3)CC2)n(-c2ccccc2)c(=O)c2c(Cl)cccc12)c1ccccc1
InChIInChI=1S/C36H35ClN4O3/c1-2-30(25-10-5-3-6-11-25)39-34(42)33-28-14-9-15-29(37)32(28)35(43)41(27-12-7-4-8-13-27)31(33)24-40-22-18-36(44,19-23-40)26-16-20-38-21-17-26/h3-17,20-21,30,44H,2,18-19,22-24H2,1H3,(H,39,42)/t30-/m0/s1
InChIKeyWYTUSTOTXRKYSA-PMERELPUSA-N
XLogP6.40
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.15
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?
The IUPAC name of 8-chloro-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide (CID 67132508) is 8-chloro-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide.
What is the SMILES notation for 8-chloro-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?
The canonical SMILES for 8-chloro-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide is CC[C@H](NC(=O)c1c(CN2CCC(O)(c3ccncc3)CC2)n(-c2ccccc2)c(=O)c2c(Cl)cccc12)c1ccccc1.
What is the InChIKey of 8-chloro-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?
The InChIKey is WYTUSTOTXRKYSA-PMERELPUSA-N. The full InChI is InChI=1S/C36H35ClN4O3/c1-2-30(25-10-5-3-6-11-25)39-34(42)33-28-14-9-15-29(37)32(28)35(43)41(27-12-7-4-8-13-27)31(33)24-40-22-18-36(44,19-23-40)26-16-20-38-21-17-26/h3-17,20-21,30,44H,2,18-19,22-24H2,1H3,(H,39,42)/t30-/m0/s1.
What are the key properties of 8-chloro-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?
8-chloro-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide has a molecular weight of 607.15 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 67132508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).