(4aR,8aS)-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 133122606

IUPAC(4aR,8aS)-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+/m1/s1
InChIKeyGRNDUJIDYRFSHR-MSOLQXFVSA-N
MW340.47 g/mol
LogP3.18
Rot. Bonds4

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

(4aR,8aS)-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 133122606) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is (4aR,8aS)-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(4aR,8aS)-1-[2-(cyclohexen-1-yl)ethyl]-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID133122606
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name(4aR,8aS)-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+/m1/s1
InChIKeyGRNDUJIDYRFSHR-MSOLQXFVSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-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 (4aR,8aS)-1-[2-(cyclohexen-1-yl)ethyl]-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 133122606) is (4aR,8aS)-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 (4aR,8aS)-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 (4aR,8aS)-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 (4aR,8aS)-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-MSOLQXFVSA-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+/m1/s1.
What are the key properties of (4aR,8aS)-1-[2-(cyclohexen-1-yl)ethyl]-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aS)-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 (4aR,8aS)-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 133122606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).