3-[(4-aminopiperidin-1-yl)methyl]-N-[(1S)-1-cyclohexylethyl]-2-phenylquinoline-4-carboxamide

C30H38N4O — CID 10552329

IUPAC3-[(4-aminopiperidin-1-yl)methyl]-N-[(1S)-1-cyclohexylethyl]-2-phenylquinoline-4-carboxamide
SMILESC[C@H](NC(=O)c1c(CN2CCC(N)CC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1
InChIInChI=1S/C30H38N4O/c1-21(22-10-4-2-5-11-22)32-30(35)28-25-14-8-9-15-27(25)33-29(23-12-6-3-7-13-23)26(28)20-34-18-16-24(31)17-19-34/h3,6-9,12-15,21-22,24H,2,4-5,10-11,16-20,31H2,1H3,(H,32,35)/t21-/m0/s1
InChIKeyVMJXZFSOFQSBSI-NRFANRHFSA-N
MW470.66 g/mol
LogP5.52
Rot. Bonds6

About 3-[(4-aminopiperidin-1-yl)methyl]-N-[(1S)-1-cyclohexylethyl]-2-phenylquinoline-4-carboxamide

3-[(4-aminopiperidin-1-yl)methyl]-N-[(1S)-1-cyclohexylethyl]-2-phenylquinoline-4-carboxamide (PubChem CID 10552329) has the molecular formula C30H38N4O and a molecular weight of 470.66 g/mol. Its IUPAC name is 3-[(4-aminopiperidin-1-yl)methyl]-N-[(1S)-1-cyclohexylethyl]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound Name3-[(4-aminopiperidin-1-yl)methyl]-N-[(1S)-1-cyclohexylethyl]-2-phenylquinoline-4-carboxamide
PubChem CID10552329
Molecular FormulaC30H38N4O
Molecular Weight470.66 g/mol
Exact Mass470.30
IUPAC Name3-[(4-aminopiperidin-1-yl)methyl]-N-[(1S)-1-cyclohexylethyl]-2-phenylquinoline-4-carboxamide
SMILESC[C@H](NC(=O)c1c(CN2CCC(N)CC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1
InChIInChI=1S/C30H38N4O/c1-21(22-10-4-2-5-11-22)32-30(35)28-25-14-8-9-15-27(25)33-29(23-12-6-3-7-13-23)26(28)20-34-18-16-24(31)17-19-34/h3,6-9,12-15,21-22,24H,2,4-5,10-11,16-20,31H2,1H3,(H,32,35)/t21-/m0/s1
InChIKeyVMJXZFSOFQSBSI-NRFANRHFSA-N
XLogP5.52
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminopiperidin-1-yl)methyl]-N-[(1S)-1-cyclohexylethyl]-2-phenylquinoline-4-carboxamide?
The IUPAC name of 3-[(4-aminopiperidin-1-yl)methyl]-N-[(1S)-1-cyclohexylethyl]-2-phenylquinoline-4-carboxamide (CID 10552329) is 3-[(4-aminopiperidin-1-yl)methyl]-N-[(1S)-1-cyclohexylethyl]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for 3-[(4-aminopiperidin-1-yl)methyl]-N-[(1S)-1-cyclohexylethyl]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for 3-[(4-aminopiperidin-1-yl)methyl]-N-[(1S)-1-cyclohexylethyl]-2-phenylquinoline-4-carboxamide is C[C@H](NC(=O)c1c(CN2CCC(N)CC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1.
What is the InChIKey of 3-[(4-aminopiperidin-1-yl)methyl]-N-[(1S)-1-cyclohexylethyl]-2-phenylquinoline-4-carboxamide?
The InChIKey is VMJXZFSOFQSBSI-NRFANRHFSA-N. The full InChI is InChI=1S/C30H38N4O/c1-21(22-10-4-2-5-11-22)32-30(35)28-25-14-8-9-15-27(25)33-29(23-12-6-3-7-13-23)26(28)20-34-18-16-24(31)17-19-34/h3,6-9,12-15,21-22,24H,2,4-5,10-11,16-20,31H2,1H3,(H,32,35)/t21-/m0/s1.
What are the key properties of 3-[(4-aminopiperidin-1-yl)methyl]-N-[(1S)-1-cyclohexylethyl]-2-phenylquinoline-4-carboxamide?
3-[(4-aminopiperidin-1-yl)methyl]-N-[(1S)-1-cyclohexylethyl]-2-phenylquinoline-4-carboxamide has a molecular weight of 470.66 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminopiperidin-1-yl)methyl]-N-[(1S)-1-cyclohexylethyl]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 10552329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).