2-(2-methylphenyl)-1-oxo-N-[(1S)-1-phenylpropyl]-3-[[4-(2-piperidin-1-ylethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxamide

C38H47N5O2 — CID 67132949

IUPAC2-(2-methylphenyl)-1-oxo-N-[(1S)-1-phenylpropyl]-3-[[4-(2-piperidin-1-ylethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(CN2CCN(CCN3CCCCC3)CC2)n(-c2ccccc2C)c(=O)c2ccccc12)c1ccccc1
InChIInChI=1S/C38H47N5O2/c1-3-33(30-15-6-4-7-16-30)39-37(44)36-31-17-9-10-18-32(31)38(45)43(34-19-11-8-14-29(34)2)35(36)28-42-26-24-41(25-27-42)23-22-40-20-12-5-13-21-40/h4,6-11,14-19,33H,3,5,12-13,20-28H2,1-2H3,(H,39,44)/t33-/m0/s1
InChIKeyGZMYAEQQLNPANZ-XIFFEERXSA-N
MW605.83 g/mol
LogP5.78
Rot. Bonds10

About 2-(2-methylphenyl)-1-oxo-N-[(1S)-1-phenylpropyl]-3-[[4-(2-piperidin-1-ylethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxamide

2-(2-methylphenyl)-1-oxo-N-[(1S)-1-phenylpropyl]-3-[[4-(2-piperidin-1-ylethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxamide (PubChem CID 67132949) has the molecular formula C38H47N5O2 and a molecular weight of 605.83 g/mol. Its IUPAC name is 2-(2-methylphenyl)-1-oxo-N-[(1S)-1-phenylpropyl]-3-[[4-(2-piperidin-1-ylethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(2-methylphenyl)-1-oxo-N-[(1S)-1-phenylpropyl]-3-[[4-(2-piperidin-1-ylethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxamide
PubChem CID67132949
Molecular FormulaC38H47N5O2
Molecular Weight605.83 g/mol
Exact Mass605.37
IUPAC Name2-(2-methylphenyl)-1-oxo-N-[(1S)-1-phenylpropyl]-3-[[4-(2-piperidin-1-ylethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(CN2CCN(CCN3CCCCC3)CC2)n(-c2ccccc2C)c(=O)c2ccccc12)c1ccccc1
InChIInChI=1S/C38H47N5O2/c1-3-33(30-15-6-4-7-16-30)39-37(44)36-31-17-9-10-18-32(31)38(45)43(34-19-11-8-14-29(34)2)35(36)28-42-26-24-41(25-27-42)23-22-40-20-12-5-13-21-40/h4,6-11,14-19,33H,3,5,12-13,20-28H2,1-2H3,(H,39,44)/t33-/m0/s1
InChIKeyGZMYAEQQLNPANZ-XIFFEERXSA-N
XLogP5.78
TPSA60.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.83
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-1-oxo-N-[(1S)-1-phenylpropyl]-3-[[4-(2-piperidin-1-ylethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxamide?
The IUPAC name of 2-(2-methylphenyl)-1-oxo-N-[(1S)-1-phenylpropyl]-3-[[4-(2-piperidin-1-ylethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxamide (CID 67132949) is 2-(2-methylphenyl)-1-oxo-N-[(1S)-1-phenylpropyl]-3-[[4-(2-piperidin-1-ylethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxamide.
What is the SMILES notation for 2-(2-methylphenyl)-1-oxo-N-[(1S)-1-phenylpropyl]-3-[[4-(2-piperidin-1-ylethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxamide?
The canonical SMILES for 2-(2-methylphenyl)-1-oxo-N-[(1S)-1-phenylpropyl]-3-[[4-(2-piperidin-1-ylethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxamide is CC[C@H](NC(=O)c1c(CN2CCN(CCN3CCCCC3)CC2)n(-c2ccccc2C)c(=O)c2ccccc12)c1ccccc1.
What is the InChIKey of 2-(2-methylphenyl)-1-oxo-N-[(1S)-1-phenylpropyl]-3-[[4-(2-piperidin-1-ylethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxamide?
The InChIKey is GZMYAEQQLNPANZ-XIFFEERXSA-N. The full InChI is InChI=1S/C38H47N5O2/c1-3-33(30-15-6-4-7-16-30)39-37(44)36-31-17-9-10-18-32(31)38(45)43(34-19-11-8-14-29(34)2)35(36)28-42-26-24-41(25-27-42)23-22-40-20-12-5-13-21-40/h4,6-11,14-19,33H,3,5,12-13,20-28H2,1-2H3,(H,39,44)/t33-/m0/s1.
What are the key properties of 2-(2-methylphenyl)-1-oxo-N-[(1S)-1-phenylpropyl]-3-[[4-(2-piperidin-1-ylethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxamide?
2-(2-methylphenyl)-1-oxo-N-[(1S)-1-phenylpropyl]-3-[[4-(2-piperidin-1-ylethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxamide has a molecular weight of 605.83 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-1-oxo-N-[(1S)-1-phenylpropyl]-3-[[4-(2-piperidin-1-ylethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 67132949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).