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

C22H29N3O3 — CID 70707350

IUPAC(4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(6-oxo-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C(c1ccc(=O)[nH]c1)N1CC[C@@H]2[C@@H](CCC(=O)N2CCC2=CCCCC2)C1
InChIInChI=1S/C22H29N3O3/c26-20-8-6-17(14-23-20)22(28)24-12-11-19-18(15-24)7-9-21(27)25(19)13-10-16-4-2-1-3-5-16/h4,6,8,14,18-19H,1-3,5,7,9-13,15H2,(H,23,26)/t18-,19+/m0/s1
InChIKeyFZQCBXHNHMFFRL-RBUKOAKNSA-N
MW383.49 g/mol
LogP2.72
Rot. Bonds4

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

(4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(6-oxo-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 70707350) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(6-oxo-1H-pyridine-3-carbonyl)-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-(6-oxo-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID70707350
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name(4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(6-oxo-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C(c1ccc(=O)[nH]c1)N1CC[C@@H]2[C@@H](CCC(=O)N2CCC2=CCCCC2)C1
InChIInChI=1S/C22H29N3O3/c26-20-8-6-17(14-23-20)22(28)24-12-11-19-18(15-24)7-9-21(27)25(19)13-10-16-4-2-1-3-5-16/h4,6,8,14,18-19H,1-3,5,7,9-13,15H2,(H,23,26)/t18-,19+/m0/s1
InChIKeyFZQCBXHNHMFFRL-RBUKOAKNSA-N
XLogP2.72
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(6-oxo-1H-pyridine-3-carbonyl)-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-(6-oxo-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 70707350) is (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(6-oxo-1H-pyridine-3-carbonyl)-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-(6-oxo-1H-pyridine-3-carbonyl)-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-(6-oxo-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is O=C(c1ccc(=O)[nH]c1)N1CC[C@@H]2[C@@H](CCC(=O)N2CCC2=CCCCC2)C1.
What is the InChIKey of (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(6-oxo-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is FZQCBXHNHMFFRL-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H29N3O3/c26-20-8-6-17(14-23-20)22(28)24-12-11-19-18(15-24)7-9-21(27)25(19)13-10-16-4-2-1-3-5-16/h4,6,8,14,18-19H,1-3,5,7,9-13,15H2,(H,23,26)/t18-,19+/m0/s1.
What are the key properties of (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(6-oxo-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(6-oxo-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 383.49 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(6-oxo-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 70707350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).