2-oxo-N-[(3S)-2-oxoazepan-3-yl]-6-[(4-phenylpiperidin-1-yl)methyl]-1H-pyridine-3-carboxamide

C24H30N4O3 — CID 126464503

IUPAC2-oxo-N-[(3S)-2-oxoazepan-3-yl]-6-[(4-phenylpiperidin-1-yl)methyl]-1H-pyridine-3-carboxamide
SMILESO=C(N[C@H]1CCCCNC1=O)c1ccc(CN2CCC(c3ccccc3)CC2)[nH]c1=O
InChIInChI=1S/C24H30N4O3/c29-22-20(23(30)27-21-8-4-5-13-25-24(21)31)10-9-19(26-22)16-28-14-11-18(12-15-28)17-6-2-1-3-7-17/h1-3,6-7,9-10,18,21H,4-5,8,11-16H2,(H,25,31)(H,26,29)(H,27,30)/t21-/m0/s1
InChIKeyMCRAXXPZAYJUEO-NRFANRHFSA-N
MW422.53 g/mol
LogP2.15
Rot. Bonds5

About 2-oxo-N-[(3S)-2-oxoazepan-3-yl]-6-[(4-phenylpiperidin-1-yl)methyl]-1H-pyridine-3-carboxamide

2-oxo-N-[(3S)-2-oxoazepan-3-yl]-6-[(4-phenylpiperidin-1-yl)methyl]-1H-pyridine-3-carboxamide (PubChem CID 126464503) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-oxo-N-[(3S)-2-oxoazepan-3-yl]-6-[(4-phenylpiperidin-1-yl)methyl]-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name2-oxo-N-[(3S)-2-oxoazepan-3-yl]-6-[(4-phenylpiperidin-1-yl)methyl]-1H-pyridine-3-carboxamide
PubChem CID126464503
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name2-oxo-N-[(3S)-2-oxoazepan-3-yl]-6-[(4-phenylpiperidin-1-yl)methyl]-1H-pyridine-3-carboxamide
SMILESO=C(N[C@H]1CCCCNC1=O)c1ccc(CN2CCC(c3ccccc3)CC2)[nH]c1=O
InChIInChI=1S/C24H30N4O3/c29-22-20(23(30)27-21-8-4-5-13-25-24(21)31)10-9-19(26-22)16-28-14-11-18(12-15-28)17-6-2-1-3-7-17/h1-3,6-7,9-10,18,21H,4-5,8,11-16H2,(H,25,31)(H,26,29)(H,27,30)/t21-/m0/s1
InChIKeyMCRAXXPZAYJUEO-NRFANRHFSA-N
XLogP2.15
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-[(3S)-2-oxoazepan-3-yl]-6-[(4-phenylpiperidin-1-yl)methyl]-1H-pyridine-3-carboxamide?
The IUPAC name of 2-oxo-N-[(3S)-2-oxoazepan-3-yl]-6-[(4-phenylpiperidin-1-yl)methyl]-1H-pyridine-3-carboxamide (CID 126464503) is 2-oxo-N-[(3S)-2-oxoazepan-3-yl]-6-[(4-phenylpiperidin-1-yl)methyl]-1H-pyridine-3-carboxamide.
What is the SMILES notation for 2-oxo-N-[(3S)-2-oxoazepan-3-yl]-6-[(4-phenylpiperidin-1-yl)methyl]-1H-pyridine-3-carboxamide?
The canonical SMILES for 2-oxo-N-[(3S)-2-oxoazepan-3-yl]-6-[(4-phenylpiperidin-1-yl)methyl]-1H-pyridine-3-carboxamide is O=C(N[C@H]1CCCCNC1=O)c1ccc(CN2CCC(c3ccccc3)CC2)[nH]c1=O.
What is the InChIKey of 2-oxo-N-[(3S)-2-oxoazepan-3-yl]-6-[(4-phenylpiperidin-1-yl)methyl]-1H-pyridine-3-carboxamide?
The InChIKey is MCRAXXPZAYJUEO-NRFANRHFSA-N. The full InChI is InChI=1S/C24H30N4O3/c29-22-20(23(30)27-21-8-4-5-13-25-24(21)31)10-9-19(26-22)16-28-14-11-18(12-15-28)17-6-2-1-3-7-17/h1-3,6-7,9-10,18,21H,4-5,8,11-16H2,(H,25,31)(H,26,29)(H,27,30)/t21-/m0/s1.
What are the key properties of 2-oxo-N-[(3S)-2-oxoazepan-3-yl]-6-[(4-phenylpiperidin-1-yl)methyl]-1H-pyridine-3-carboxamide?
2-oxo-N-[(3S)-2-oxoazepan-3-yl]-6-[(4-phenylpiperidin-1-yl)methyl]-1H-pyridine-3-carboxamide has a molecular weight of 422.53 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-[(3S)-2-oxoazepan-3-yl]-6-[(4-phenylpiperidin-1-yl)methyl]-1H-pyridine-3-carboxamide is sourced from PubChem (CID 126464503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).