(4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C20H28N4O — CID 56915102

IUPAC(4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C1CC[C@H]2CN(c3cnccn3)CC[C@H]2N1CCC1=CCCCC1
InChIInChI=1S/C20H28N4O/c25-20-7-6-17-15-23(19-14-21-10-11-22-19)12-9-18(17)24(20)13-8-16-4-2-1-3-5-16/h4,10-11,14,17-18H,1-3,5-9,12-13,15H2/t17-,18+/m0/s1
InChIKeyGRNDUJIDYRFSHR-ZWKOTPCHSA-N
MW340.47 g/mol
LogP3.18
Rot. Bonds4

About (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56915102) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56915102
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name(4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C1CC[C@H]2CN(c3cnccn3)CC[C@H]2N1CCC1=CCCCC1
InChIInChI=1S/C20H28N4O/c25-20-7-6-17-15-23(19-14-21-10-11-22-19)12-9-18(17)24(20)13-8-16-4-2-1-3-5-16/h4,10-11,14,17-18H,1-3,5-9,12-13,15H2/t17-,18+/m0/s1
InChIKeyGRNDUJIDYRFSHR-ZWKOTPCHSA-N
XLogP3.18
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

(4aR,8aS)-1-[2-(1H-imidazol-5-yl)ethyl]-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133135271
(4aR,8aS)-1-[2-(cyclohexen-1-yl)ethyl]-6-(2-cyclopropylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133129226
(4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-[(3-methyl-1,2-oxazol-5-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56907754
(4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1,2-oxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56893056
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
(4aS,8aR)-1-(2-methylpropyl)-6-pyridin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70715897
(4aR,8aS)-6-(3,6-dimethylpyrazin-2-yl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 164639364
(4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-(6-methylpyridazin-3-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56902305
(1-pyrazin-2-ylpyrrolidin-3-yl)methanol
CID 62372065
(4aS,8aR)-1-(3-methylbutyl)-6-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70713237
(3R)-1-pyrazin-2-ylpyrrolidin-3-amine
CID 56965619
[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclopentylmethanone
CID 95042945

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56915102) is (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is O=C1CC[C@H]2CN(c3cnccn3)CC[C@H]2N1CCC1=CCCCC1.
What is the InChIKey of (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is GRNDUJIDYRFSHR-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H28N4O/c25-20-7-6-17-15-23(19-14-21-10-11-22-19)12-9-18(17)24(20)13-8-16-4-2-1-3-5-16/h4,10-11,14,17-18H,1-3,5-9,12-13,15H2/t17-,18+/m0/s1.
What are the key properties of (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 340.47 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56915102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).