(4aS,8aR)-6-[(4-methoxy-2-pyridinyl)methyl]-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C22H28N4O2 — CID 70732395

IUPAC(4aS,8aR)-6-[(4-methoxy-2-pyridinyl)methyl]-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCOc1ccnc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCc3ccccn3)C2)c1
InChIInChI=1S/C22H28N4O2/c1-28-20-7-11-24-19(14-20)16-25-12-9-21-17(15-25)5-6-22(27)26(21)13-8-18-4-2-3-10-23-18/h2-4,7,10-11,14,17,21H,5-6,8-9,12-13,15-16H2,1H3/t17-,21+/m0/s1
InChIKeyGHZHCRBNMAHKAQ-LAUBAEHRSA-N
MW380.49 g/mol
LogP2.54
Rot. Bonds6

About (4aS,8aR)-6-[(4-methoxy-2-pyridinyl)methyl]-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-6-[(4-methoxy-2-pyridinyl)methyl]-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 70732395) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is (4aS,8aR)-6-[(4-methoxy-2-pyridinyl)methyl]-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-[(4-methoxy-2-pyridinyl)methyl]-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID70732395
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name(4aS,8aR)-6-[(4-methoxy-2-pyridinyl)methyl]-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCOc1ccnc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCc3ccccn3)C2)c1
InChIInChI=1S/C22H28N4O2/c1-28-20-7-11-24-19(14-20)16-25-12-9-21-17(15-25)5-6-22(27)26(21)13-8-18-4-2-3-10-23-18/h2-4,7,10-11,14,17,21H,5-6,8-9,12-13,15-16H2,1H3/t17-,21+/m0/s1
InChIKeyGHZHCRBNMAHKAQ-LAUBAEHRSA-N
XLogP2.54
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-6-[(4-methoxy-2-pyridinyl)methyl]-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aR,8aS)-6-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56853471
(4aS,8aR)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56885462
(4aS,8aR)-6-(3-hydroxybenzoyl)-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70710494
(4aR,8aS)-6-[(4-fluorophenyl)methyl]-1-(pyridin-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 29208188
(4aS,8aR)-6-(6-oxo-1H-pyrazine-3-carbonyl)-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70733695
(4aR,8aS)-6-[2-(2-fluorophenyl)acetyl]-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133118241
(4aS,8aR)-1-(2-methoxyethyl)-6-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133136774
(4aS,8aR)-6-[(2-ethylpyrimidin-4-yl)methyl]-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56883810
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(3-pyridin-2-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56901675
6-[(4aS,8aR)-2-oxo-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-3-carbonitrile
CID 70710877
(4aR,8aS)-6-[(1,5-dimethylpyrazol-4-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42398950
(4aS,8aR)-6-[(2-fluoro-4-methoxyphenyl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70773022

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-[(4-methoxy-2-pyridinyl)methyl]-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-[(4-methoxy-2-pyridinyl)methyl]-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 70732395) is (4aS,8aR)-6-[(4-methoxy-2-pyridinyl)methyl]-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-[(4-methoxy-2-pyridinyl)methyl]-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-[(4-methoxy-2-pyridinyl)methyl]-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is COc1ccnc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCc3ccccn3)C2)c1.
What is the InChIKey of (4aS,8aR)-6-[(4-methoxy-2-pyridinyl)methyl]-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is GHZHCRBNMAHKAQ-LAUBAEHRSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-28-20-7-11-24-19(14-20)16-25-12-9-21-17(15-25)5-6-22(27)26(21)13-8-18-4-2-3-10-23-18/h2-4,7,10-11,14,17,21H,5-6,8-9,12-13,15-16H2,1H3/t17-,21+/m0/s1.
What are the key properties of (4aS,8aR)-6-[(4-methoxy-2-pyridinyl)methyl]-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-[(4-methoxy-2-pyridinyl)methyl]-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 380.49 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[(4-methoxy-2-pyridinyl)methyl]-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 70732395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).