2-phenyl-N-[(1S)-1-phenylpropyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]quinoline-4-carboxamide

C33H38N4O — CID 10696939

IUPAC2-phenyl-N-[(1S)-1-phenylpropyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]quinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(CN2CCN(C(C)C)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C33H38N4O/c1-4-29(25-13-7-5-8-14-25)35-33(38)31-27-17-11-12-18-30(27)34-32(26-15-9-6-10-16-26)28(31)23-36-19-21-37(22-20-36)24(2)3/h5-18,24,29H,4,19-23H2,1-3H3,(H,35,38)/t29-/m0/s1
InChIKeyIUHUKZRXWQPIFE-LJAQVGFWSA-N
MW506.69 g/mol
LogP6.31
Rot. Bonds8

About 2-phenyl-N-[(1S)-1-phenylpropyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]quinoline-4-carboxamide

2-phenyl-N-[(1S)-1-phenylpropyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]quinoline-4-carboxamide (PubChem CID 10696939) has the molecular formula C33H38N4O and a molecular weight of 506.69 g/mol. Its IUPAC name is 2-phenyl-N-[(1S)-1-phenylpropyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-phenyl-N-[(1S)-1-phenylpropyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]quinoline-4-carboxamide
PubChem CID10696939
Molecular FormulaC33H38N4O
Molecular Weight506.69 g/mol
Exact Mass506.30
IUPAC Name2-phenyl-N-[(1S)-1-phenylpropyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]quinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(CN2CCN(C(C)C)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C33H38N4O/c1-4-29(25-13-7-5-8-14-25)35-33(38)31-27-17-11-12-18-30(27)34-32(26-15-9-6-10-16-26)28(31)23-36-19-21-37(22-20-36)24(2)3/h5-18,24,29H,4,19-23H2,1-3H3,(H,35,38)/t29-/m0/s1
InChIKeyIUHUKZRXWQPIFE-LJAQVGFWSA-N
XLogP6.31
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[(1S)-1-phenylpropyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]quinoline-4-carboxamide?
The IUPAC name of 2-phenyl-N-[(1S)-1-phenylpropyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]quinoline-4-carboxamide (CID 10696939) is 2-phenyl-N-[(1S)-1-phenylpropyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-phenyl-N-[(1S)-1-phenylpropyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]quinoline-4-carboxamide?
The canonical SMILES for 2-phenyl-N-[(1S)-1-phenylpropyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]quinoline-4-carboxamide is CC[C@H](NC(=O)c1c(CN2CCN(C(C)C)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1.
What is the InChIKey of 2-phenyl-N-[(1S)-1-phenylpropyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]quinoline-4-carboxamide?
The InChIKey is IUHUKZRXWQPIFE-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H38N4O/c1-4-29(25-13-7-5-8-14-25)35-33(38)31-27-17-11-12-18-30(27)34-32(26-15-9-6-10-16-26)28(31)23-36-19-21-37(22-20-36)24(2)3/h5-18,24,29H,4,19-23H2,1-3H3,(H,35,38)/t29-/m0/s1.
What are the key properties of 2-phenyl-N-[(1S)-1-phenylpropyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]quinoline-4-carboxamide?
2-phenyl-N-[(1S)-1-phenylpropyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]quinoline-4-carboxamide has a molecular weight of 506.69 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[(1S)-1-phenylpropyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]quinoline-4-carboxamide is sourced from PubChem (CID 10696939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).