N-[(4S)-2,2-dimethyloxan-4-yl]-2-oxo-6-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1H-pyridine-3-carboxamide

C25H31N3O3 — CID 26353416

IUPACN-[(4S)-2,2-dimethyloxan-4-yl]-2-oxo-6-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1H-pyridine-3-carboxamide
SMILESCC1(C)C[C@@H](NC(=O)c2ccc(CN3CC=C(c4ccccc4)CC3)[nH]c2=O)CCO1
InChIInChI=1S/C25H31N3O3/c1-25(2)16-20(12-15-31-25)26-23(29)22-9-8-21(27-24(22)30)17-28-13-10-19(11-14-28)18-6-4-3-5-7-18/h3-10,20H,11-17H2,1-2H3,(H,26,29)(H,27,30)/t20-/m0/s1
InChIKeyJKZWXJRTRKUVNM-FQEVSTJZSA-N
MW421.54 g/mol
LogP3.35
Rot. Bonds5

About N-[(4S)-2,2-dimethyloxan-4-yl]-2-oxo-6-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1H-pyridine-3-carboxamide

N-[(4S)-2,2-dimethyloxan-4-yl]-2-oxo-6-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1H-pyridine-3-carboxamide (PubChem CID 26353416) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is N-[(4S)-2,2-dimethyloxan-4-yl]-2-oxo-6-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4S)-2,2-dimethyloxan-4-yl]-2-oxo-6-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1H-pyridine-3-carboxamide
PubChem CID26353416
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC NameN-[(4S)-2,2-dimethyloxan-4-yl]-2-oxo-6-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1H-pyridine-3-carboxamide
SMILESCC1(C)C[C@@H](NC(=O)c2ccc(CN3CC=C(c4ccccc4)CC3)[nH]c2=O)CCO1
InChIInChI=1S/C25H31N3O3/c1-25(2)16-20(12-15-31-25)26-23(29)22-9-8-21(27-24(22)30)17-28-13-10-19(11-14-28)18-6-4-3-5-7-18/h3-10,20H,11-17H2,1-2H3,(H,26,29)(H,27,30)/t20-/m0/s1
InChIKeyJKZWXJRTRKUVNM-FQEVSTJZSA-N
XLogP3.35
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2,2-dimethyloxan-4-yl]-2-oxo-6-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1H-pyridine-3-carboxamide?
The IUPAC name of N-[(4S)-2,2-dimethyloxan-4-yl]-2-oxo-6-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1H-pyridine-3-carboxamide (CID 26353416) is N-[(4S)-2,2-dimethyloxan-4-yl]-2-oxo-6-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[(4S)-2,2-dimethyloxan-4-yl]-2-oxo-6-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[(4S)-2,2-dimethyloxan-4-yl]-2-oxo-6-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1H-pyridine-3-carboxamide is CC1(C)C[C@@H](NC(=O)c2ccc(CN3CC=C(c4ccccc4)CC3)[nH]c2=O)CCO1.
What is the InChIKey of N-[(4S)-2,2-dimethyloxan-4-yl]-2-oxo-6-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1H-pyridine-3-carboxamide?
The InChIKey is JKZWXJRTRKUVNM-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-25(2)16-20(12-15-31-25)26-23(29)22-9-8-21(27-24(22)30)17-28-13-10-19(11-14-28)18-6-4-3-5-7-18/h3-10,20H,11-17H2,1-2H3,(H,26,29)(H,27,30)/t20-/m0/s1.
What are the key properties of N-[(4S)-2,2-dimethyloxan-4-yl]-2-oxo-6-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1H-pyridine-3-carboxamide?
N-[(4S)-2,2-dimethyloxan-4-yl]-2-oxo-6-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1H-pyridine-3-carboxamide has a molecular weight of 421.54 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2,2-dimethyloxan-4-yl]-2-oxo-6-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1H-pyridine-3-carboxamide is sourced from PubChem (CID 26353416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).