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

C21H30N4O — CID 56900523

IUPAC(4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(6-methylpyridazin-3-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1ccc(N2CC[C@@H]3[C@@H](CCC(=O)N3CCC3=CCCCC3)C2)nn1
InChIInChI=1S/C21H30N4O/c1-16-7-9-20(23-22-16)24-13-12-19-18(15-24)8-10-21(26)25(19)14-11-17-5-3-2-4-6-17/h5,7,9,18-19H,2-4,6,8,10-15H2,1H3/t18-,19+/m0/s1
InChIKeyYPBXSDYWHOVHSA-RBUKOAKNSA-N
MW354.50 g/mol
LogP3.49
Rot. Bonds4

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

(4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(6-methylpyridazin-3-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56900523) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(6-methylpyridazin-3-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-(6-methylpyridazin-3-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56900523
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name(4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(6-methylpyridazin-3-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1ccc(N2CC[C@@H]3[C@@H](CCC(=O)N3CCC3=CCCCC3)C2)nn1
InChIInChI=1S/C21H30N4O/c1-16-7-9-20(23-22-16)24-13-12-19-18(15-24)8-10-21(26)25(19)14-11-17-5-3-2-4-6-17/h5,7,9,18-19H,2-4,6,8,10-15H2,1H3/t18-,19+/m0/s1
InChIKeyYPBXSDYWHOVHSA-RBUKOAKNSA-N
XLogP3.49
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.49
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-(6-methylpyridazin-3-yl)-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-methylpyridazin-3-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-(6-methylpyridazin-3-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56900523) is (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(6-methylpyridazin-3-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-(6-methylpyridazin-3-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-(6-methylpyridazin-3-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is Cc1ccc(N2CC[C@@H]3[C@@H](CCC(=O)N3CCC3=CCCCC3)C2)nn1.
What is the InChIKey of (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(6-methylpyridazin-3-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is YPBXSDYWHOVHSA-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H30N4O/c1-16-7-9-20(23-22-16)24-13-12-19-18(15-24)8-10-21(26)25(19)14-11-17-5-3-2-4-6-17/h5,7,9,18-19H,2-4,6,8,10-15H2,1H3/t18-,19+/m0/s1.
What are the key properties of (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(6-methylpyridazin-3-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(6-methylpyridazin-3-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 354.50 g/mol, XLogP of 3.49, 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-(6-methylpyridazin-3-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56900523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).