1-[4-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]phenyl]pyrrolidin-2-one

C21H29N3O3 — CID 135095313

IUPAC1-[4-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]phenyl]pyrrolidin-2-one
SMILESCN1CCC[C@]2(CO)CCN(C(=O)c3ccc(N4CCCC4=O)cc3)C[C@@H]12
InChIInChI=1S/C21H29N3O3/c1-22-11-3-9-21(15-25)10-13-23(14-18(21)22)20(27)16-5-7-17(8-6-16)24-12-2-4-19(24)26/h5-8,18,25H,2-4,9-15H2,1H3/t18-,21-/m1/s1
InChIKeyYXZLYTSOKNQHQY-WIYYLYMNSA-N
MW371.48 g/mol
LogP1.73
Rot. Bonds3

About 1-[4-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]phenyl]pyrrolidin-2-one

1-[4-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]phenyl]pyrrolidin-2-one (PubChem CID 135095313) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-[4-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]phenyl]pyrrolidin-2-one
PubChem CID135095313
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name1-[4-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]phenyl]pyrrolidin-2-one
SMILESCN1CCC[C@]2(CO)CCN(C(=O)c3ccc(N4CCCC4=O)cc3)C[C@@H]12
InChIInChI=1S/C21H29N3O3/c1-22-11-3-9-21(15-25)10-13-23(14-18(21)22)20(27)16-5-7-17(8-6-16)24-12-2-4-19(24)26/h5-8,18,25H,2-4,9-15H2,1H3/t18-,21-/m1/s1
InChIKeyYXZLYTSOKNQHQY-WIYYLYMNSA-N
XLogP1.73
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]phenyl]pyrrolidin-2-one with MolForge

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Related Compounds

(4aS,8aS)-1-methyl-7-[4-(2-oxopyrrolidin-1-yl)benzoyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135092488
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(4-methylphenyl)methanone
CID 135099408
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-[4-(hydroxymethyl)phenyl]methanone
CID 135098550
4-hydroxy-1-[4-(2-oxopyrrolidin-1-yl)benzoyl]piperidine-4-carboxylic acid
CID 119250901
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-[3-(aminomethyl)phenyl]methanone;dihydrochloride
CID 154918447
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone
CID 135119771
(4aS,8aS)-1-methyl-7-(4-piperidin-1-ylbenzoyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135111629
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3-methyl-4-morpholin-4-ylphenyl)methanone
CID 135105249
1-[4-(2-ethylmorpholine-4-carbonyl)phenyl]pyrrolidin-2-one
CID 42943561
3-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]-5-fluorobenzonitrile
CID 135118466
1-[4-[4-(piperidine-1-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 24610385
1-[4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 134021429

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]phenyl]pyrrolidin-2-one (CID 135095313) is 1-[4-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]phenyl]pyrrolidin-2-one is CN1CCC[C@]2(CO)CCN(C(=O)c3ccc(N4CCCC4=O)cc3)C[C@@H]12.
What is the InChIKey of 1-[4-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]phenyl]pyrrolidin-2-one?
The InChIKey is YXZLYTSOKNQHQY-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-22-11-3-9-21(15-25)10-13-23(14-18(21)22)20(27)16-5-7-17(8-6-16)24-12-2-4-19(24)26/h5-8,18,25H,2-4,9-15H2,1H3/t18-,21-/m1/s1.
What are the key properties of 1-[4-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]phenyl]pyrrolidin-2-one?
1-[4-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]phenyl]pyrrolidin-2-one has a molecular weight of 371.48 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 135095313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).