5-(azepane-1-carbonyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide

C27H35N3O4 — CID 45187492

IUPAC5-(azepane-1-carbonyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide
SMILESCC(C)Cn1cc(C(=O)NCC2OCCc3ccccc32)c(=O)c(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C27H35N3O4/c1-19(2)16-29-17-22(25(31)23(18-29)27(33)30-12-7-3-4-8-13-30)26(32)28-15-24-21-10-6-5-9-20(21)11-14-34-24/h5-6,9-10,17-19,24H,3-4,7-8,11-16H2,1-2H3,(H,28,32)
InChIKeySSTGGBBJMPQBBO-UHFFFAOYSA-N
MW465.59 g/mol
LogP3.56
Rot. Bonds6

About 5-(azepane-1-carbonyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide

5-(azepane-1-carbonyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide (PubChem CID 45187492) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is 5-(azepane-1-carbonyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name5-(azepane-1-carbonyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide
PubChem CID45187492
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name5-(azepane-1-carbonyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide
SMILESCC(C)Cn1cc(C(=O)NCC2OCCc3ccccc32)c(=O)c(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C27H35N3O4/c1-19(2)16-29-17-22(25(31)23(18-29)27(33)30-12-7-3-4-8-13-30)26(32)28-15-24-21-10-6-5-9-20(21)11-14-34-24/h5-6,9-10,17-19,24H,3-4,7-8,11-16H2,1-2H3,(H,28,32)
InChIKeySSTGGBBJMPQBBO-UHFFFAOYSA-N
XLogP3.56
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-N-(2-methylpropyl)-4-oxo-1-propan-2-ylpyridine-3,5-dicarboxamide
CID 45237306
1-benzyl-3-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-N-ethyl-4-oxopyridine-3,5-dicarboxamide
CID 42163060
N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-oxo-2-pyrrolidin-1-ylacetamide
CID 7270613
2-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide
CID 2881036
2-bromo-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide
CID 3132819
N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
CID 26340325
5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-[(2R)-1-thiophen-3-ylpropan-2-yl]pyridine-3-carboxamide
CID 26397027
3-(azepan-1-ylmethyl)-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]benzamide
CID 99974339
5-(azepane-1-carbonyl)-1-[(2-methoxyphenyl)methyl]-N-(3-methylbutyl)-4-oxopyridine-3-carboxamide
CID 42471896
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 50958581
3-(azepane-1-carbonyl)-5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(2-methylpropyl)pyridin-4-one
CID 42485215
N-cyclohexyl-1-(2-methylpropyl)-4-oxo-5-(thiomorpholine-4-carbonyl)pyridine-3-carboxamide
CID 42463229

Frequently Asked Questions

What is the IUPAC name of 5-(azepane-1-carbonyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide?
The IUPAC name of 5-(azepane-1-carbonyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide (CID 45187492) is 5-(azepane-1-carbonyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide.
What is the SMILES notation for 5-(azepane-1-carbonyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide?
The canonical SMILES for 5-(azepane-1-carbonyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide is CC(C)Cn1cc(C(=O)NCC2OCCc3ccccc32)c(=O)c(C(=O)N2CCCCCC2)c1.
What is the InChIKey of 5-(azepane-1-carbonyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide?
The InChIKey is SSTGGBBJMPQBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-19(2)16-29-17-22(25(31)23(18-29)27(33)30-12-7-3-4-8-13-30)26(32)28-15-24-21-10-6-5-9-20(21)11-14-34-24/h5-6,9-10,17-19,24H,3-4,7-8,11-16H2,1-2H3,(H,28,32).
What are the key properties of 5-(azepane-1-carbonyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide?
5-(azepane-1-carbonyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide has a molecular weight of 465.59 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepane-1-carbonyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 45187492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).