2-phenyl-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide

C35H40N4O — CID 91535935

IUPAC2-phenyl-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide
SMILESC[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C35H40N4O/c1-26(27-13-5-2-6-14-27)36-35(40)33-30-17-9-10-18-32(30)37-34(28-15-7-3-8-16-28)31(33)25-38-23-19-29(20-24-38)39-21-11-4-12-22-39/h2-3,5-10,13-18,26,29H,4,11-12,19-25H2,1H3,(H,36,40)/t26-/m0/s1
InChIKeyXAQPCKKFCKSQOW-SANMLTNESA-N
MW532.73 g/mol
LogP6.84
Rot. Bonds7

About 2-phenyl-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide

2-phenyl-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide (PubChem CID 91535935) has the molecular formula C35H40N4O and a molecular weight of 532.73 g/mol. Its IUPAC name is 2-phenyl-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-phenyl-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide
PubChem CID91535935
Molecular FormulaC35H40N4O
Molecular Weight532.73 g/mol
Exact Mass532.32
IUPAC Name2-phenyl-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide
SMILESC[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C35H40N4O/c1-26(27-13-5-2-6-14-27)36-35(40)33-30-17-9-10-18-32(30)37-34(28-15-7-3-8-16-28)31(33)25-38-23-19-29(20-24-38)39-21-11-4-12-22-39/h2-3,5-10,13-18,26,29H,4,11-12,19-25H2,1H3,(H,36,40)/t26-/m0/s1
InChIKeyXAQPCKKFCKSQOW-SANMLTNESA-N
XLogP6.84
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.73
LogP ≤ 56.84
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-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide?
The IUPAC name of 2-phenyl-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide (CID 91535935) is 2-phenyl-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-phenyl-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide?
The canonical SMILES for 2-phenyl-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide is C[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1.
What is the InChIKey of 2-phenyl-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide?
The InChIKey is XAQPCKKFCKSQOW-SANMLTNESA-N. The full InChI is InChI=1S/C35H40N4O/c1-26(27-13-5-2-6-14-27)36-35(40)33-30-17-9-10-18-32(30)37-34(28-15-7-3-8-16-28)31(33)25-38-23-19-29(20-24-38)39-21-11-4-12-22-39/h2-3,5-10,13-18,26,29H,4,11-12,19-25H2,1H3,(H,36,40)/t26-/m0/s1.
What are the key properties of 2-phenyl-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide?
2-phenyl-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide has a molecular weight of 532.73 g/mol, XLogP of 6.84, 7 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-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide is sourced from PubChem (CID 91535935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).