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

C36H42N4O — CID 10840329

IUPAC3-[(4-cyclohexylpiperazin-1-yl)methyl]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(CN2CCN(C3CCCCC3)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C36H42N4O/c1-2-32(27-14-6-3-7-15-27)38-36(41)34-30-20-12-13-21-33(30)37-35(28-16-8-4-9-17-28)31(34)26-39-22-24-40(25-23-39)29-18-10-5-11-19-29/h3-4,6-9,12-17,20-21,29,32H,2,5,10-11,18-19,22-26H2,1H3,(H,38,41)/t32-/m0/s1
InChIKeyBIMJVPXBEXJSPH-YTTGMZPUSA-N
MW546.76 g/mol
LogP7.23
Rot. Bonds8

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

3-[(4-cyclohexylpiperazin-1-yl)methyl]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide (PubChem CID 10840329) has the molecular formula C36H42N4O and a molecular weight of 546.76 g/mol. Its IUPAC name is 3-[(4-cyclohexylpiperazin-1-yl)methyl]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name3-[(4-cyclohexylpiperazin-1-yl)methyl]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
PubChem CID10840329
Molecular FormulaC36H42N4O
Molecular Weight546.76 g/mol
Exact Mass546.34
IUPAC Name3-[(4-cyclohexylpiperazin-1-yl)methyl]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(CN2CCN(C3CCCCC3)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C36H42N4O/c1-2-32(27-14-6-3-7-15-27)38-36(41)34-30-20-12-13-21-33(30)37-35(28-16-8-4-9-17-28)31(34)26-39-22-24-40(25-23-39)29-18-10-5-11-19-29/h3-4,6-9,12-17,20-21,29,32H,2,5,10-11,18-19,22-26H2,1H3,(H,38,41)/t32-/m0/s1
InChIKeyBIMJVPXBEXJSPH-YTTGMZPUSA-N
XLogP7.23
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.76
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyclohexylpiperazin-1-yl)methyl]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?
The IUPAC name of 3-[(4-cyclohexylpiperazin-1-yl)methyl]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide (CID 10840329) is 3-[(4-cyclohexylpiperazin-1-yl)methyl]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide.
What is the SMILES notation for 3-[(4-cyclohexylpiperazin-1-yl)methyl]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?
The canonical SMILES for 3-[(4-cyclohexylpiperazin-1-yl)methyl]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide is CC[C@H](NC(=O)c1c(CN2CCN(C3CCCCC3)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1.
What is the InChIKey of 3-[(4-cyclohexylpiperazin-1-yl)methyl]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?
The InChIKey is BIMJVPXBEXJSPH-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H42N4O/c1-2-32(27-14-6-3-7-15-27)38-36(41)34-30-20-12-13-21-33(30)37-35(28-16-8-4-9-17-28)31(34)26-39-22-24-40(25-23-39)29-18-10-5-11-19-29/h3-4,6-9,12-17,20-21,29,32H,2,5,10-11,18-19,22-26H2,1H3,(H,38,41)/t32-/m0/s1.
What are the key properties of 3-[(4-cyclohexylpiperazin-1-yl)methyl]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?
3-[(4-cyclohexylpiperazin-1-yl)methyl]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide has a molecular weight of 546.76 g/mol, XLogP of 7.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyclohexylpiperazin-1-yl)methyl]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide is sourced from PubChem (CID 10840329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).