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

C22H37N3O — CID 56899599

IUPAC(4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1-methylpiperidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCN1CCC(N2CC[C@@H]3[C@@H](CCC(=O)N3CCC3=CCCCC3)C2)CC1
InChIInChI=1S/C22H37N3O/c1-23-13-10-20(11-14-23)24-15-12-21-19(17-24)7-8-22(26)25(21)16-9-18-5-3-2-4-6-18/h5,19-21H,2-4,6-17H2,1H3/t19-,21+/m0/s1
InChIKeySBBWEUJCLLHXAQ-PZJWPPBQSA-N
MW359.56 g/mol
LogP3.28
Rot. Bonds4

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

(4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1-methylpiperidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56899599) has the molecular formula C22H37N3O and a molecular weight of 359.56 g/mol. Its IUPAC name is (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1-methylpiperidin-4-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-(1-methylpiperidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56899599
Molecular FormulaC22H37N3O
Molecular Weight359.56 g/mol
Exact Mass359.29
IUPAC Name(4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1-methylpiperidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCN1CCC(N2CC[C@@H]3[C@@H](CCC(=O)N3CCC3=CCCCC3)C2)CC1
InChIInChI=1S/C22H37N3O/c1-23-13-10-20(11-14-23)24-15-12-21-19(17-24)7-8-22(26)25(21)16-9-18-5-3-2-4-6-18/h5,19-21H,2-4,6-17H2,1H3/t19-,21+/m0/s1
InChIKeySBBWEUJCLLHXAQ-PZJWPPBQSA-N
XLogP3.28
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.56
LogP ≤ 53.28
H-Bond Donors ≤ 50
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-(1-methylpiperidin-4-yl)-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

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1-methylpiperidin-4-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-(1-methylpiperidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56899599) is (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1-methylpiperidin-4-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-(1-methylpiperidin-4-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-(1-methylpiperidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CN1CCC(N2CC[C@@H]3[C@@H](CCC(=O)N3CCC3=CCCCC3)C2)CC1.
What is the InChIKey of (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1-methylpiperidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is SBBWEUJCLLHXAQ-PZJWPPBQSA-N. The full InChI is InChI=1S/C22H37N3O/c1-23-13-10-20(11-14-23)24-15-12-21-19(17-24)7-8-22(26)25(21)16-9-18-5-3-2-4-6-18/h5,19-21H,2-4,6-17H2,1H3/t19-,21+/m0/s1.
What are the key properties of (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1-methylpiperidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1-methylpiperidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 359.56 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 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-(1-methylpiperidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56899599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).