2-[[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]methyl]benzonitrile

C20H27N3O2 — CID 56897464

IUPAC2-[[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]methyl]benzonitrile
SMILESCOCCCN1C(=O)CC[C@H]2CN(Cc3ccccc3C#N)CC[C@H]21
InChIInChI=1S/C20H27N3O2/c1-25-12-4-10-23-19-9-11-22(15-18(19)7-8-20(23)24)14-17-6-3-2-5-16(17)13-21/h2-3,5-6,18-19H,4,7-12,14-15H2,1H3/t18-,19+/m0/s1
InChIKeyUNWGVAUYJOZZDM-RBUKOAKNSA-N
MW341.45 g/mol
LogP2.41
Rot. Bonds6

About 2-[[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]methyl]benzonitrile

2-[[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]methyl]benzonitrile (PubChem CID 56897464) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 2-[[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]methyl]benzonitrile
PubChem CID56897464
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name2-[[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]methyl]benzonitrile
SMILESCOCCCN1C(=O)CC[C@H]2CN(Cc3ccccc3C#N)CC[C@H]21
InChIInChI=1S/C20H27N3O2/c1-25-12-4-10-23-19-9-11-22(15-18(19)7-8-20(23)24)14-17-6-3-2-5-16(17)13-21/h2-3,5-6,18-19H,4,7-12,14-15H2,1H3/t18-,19+/m0/s1
InChIKeyUNWGVAUYJOZZDM-RBUKOAKNSA-N
XLogP2.41
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]methyl]benzonitrile with MolForge

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Related Compounds

(4aR,8aS)-1-(2-methoxyethyl)-6-[(2-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26275442
(4aS,8aR)-6-(2,3-dihydro-1H-inden-2-yl)-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56898723
(4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70740562
(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-methoxyethyl)-6-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133136774
(4aR,8aS)-1-(3-ethoxypropyl)-6-(1H-indol-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 29088226
(4aS,8aR)-6-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56902771
(4aR,8aS)-1-[2-(2-methoxyphenyl)ethyl]-6-[(4-phenylphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56858140
(4aS,8aR)-1-(3-methoxypropyl)-6-(3-methylbut-2-enoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56895605
(4aR,8aS)-6-[(4-ethylphenyl)methyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26400837
(4aS,8aR)-1-(3-methoxypropyl)-6-(2-oxo-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56915267
(4aS,8aR)-N-cyclohexyl-1-(3-methoxypropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carboxamide
CID 56904063

Frequently Asked Questions

What is the IUPAC name of 2-[[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]methyl]benzonitrile?
The IUPAC name of 2-[[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]methyl]benzonitrile (CID 56897464) is 2-[[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]methyl]benzonitrile is COCCCN1C(=O)CC[C@H]2CN(Cc3ccccc3C#N)CC[C@H]21.
What is the InChIKey of 2-[[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]methyl]benzonitrile?
The InChIKey is UNWGVAUYJOZZDM-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-25-12-4-10-23-19-9-11-22(15-18(19)7-8-20(23)24)14-17-6-3-2-5-16(17)13-21/h2-3,5-6,18-19H,4,7-12,14-15H2,1H3/t18-,19+/m0/s1.
What are the key properties of 2-[[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]methyl]benzonitrile?
2-[[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]methyl]benzonitrile has a molecular weight of 341.45 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]methyl]benzonitrile is sourced from PubChem (CID 56897464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).