(4aS,8aR)-6-(2,3-dihydro-1H-inden-2-yl)-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C21H30N2O2 — CID 56898723

IUPAC(4aS,8aR)-6-(2,3-dihydro-1H-inden-2-yl)-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCOCCCN1C(=O)CC[C@H]2CN(C3Cc4ccccc4C3)CC[C@H]21
InChIInChI=1S/C21H30N2O2/c1-25-12-4-10-23-20-9-11-22(15-18(20)7-8-21(23)24)19-13-16-5-2-3-6-17(16)14-19/h2-3,5-6,18-20H,4,7-15H2,1H3/t18-,20+/m0/s1
InChIKeyYBAAGTKORGFODI-AZUAARDMSA-N
MW342.48 g/mol
LogP2.50
Rot. Bonds5

About (4aS,8aR)-6-(2,3-dihydro-1H-inden-2-yl)-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-6-(2,3-dihydro-1H-inden-2-yl)-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56898723) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is (4aS,8aR)-6-(2,3-dihydro-1H-inden-2-yl)-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-(2,3-dihydro-1H-inden-2-yl)-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56898723
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name(4aS,8aR)-6-(2,3-dihydro-1H-inden-2-yl)-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCOCCCN1C(=O)CC[C@H]2CN(C3Cc4ccccc4C3)CC[C@H]21
InChIInChI=1S/C21H30N2O2/c1-25-12-4-10-23-20-9-11-22(15-18(20)7-8-21(23)24)19-13-16-5-2-3-6-17(16)14-19/h2-3,5-6,18-20H,4,7-15H2,1H3/t18-,20+/m0/s1
InChIKeyYBAAGTKORGFODI-AZUAARDMSA-N
XLogP2.50
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aS,8aR)-6-(2,3-dihydro-1H-inden-2-yl)-1-(3-methoxypropyl)-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)-6-(2,3-dihydro-1H-inden-2-yl)-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-(2,3-dihydro-1H-inden-2-yl)-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56898723) is (4aS,8aR)-6-(2,3-dihydro-1H-inden-2-yl)-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-(2,3-dihydro-1H-inden-2-yl)-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-(2,3-dihydro-1H-inden-2-yl)-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is COCCCN1C(=O)CC[C@H]2CN(C3Cc4ccccc4C3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-6-(2,3-dihydro-1H-inden-2-yl)-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is YBAAGTKORGFODI-AZUAARDMSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-25-12-4-10-23-20-9-11-22(15-18(20)7-8-21(23)24)19-13-16-5-2-3-6-17(16)14-19/h2-3,5-6,18-20H,4,7-15H2,1H3/t18-,20+/m0/s1.
What are the key properties of (4aS,8aR)-6-(2,3-dihydro-1H-inden-2-yl)-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-(2,3-dihydro-1H-inden-2-yl)-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 342.48 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(2,3-dihydro-1H-inden-2-yl)-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56898723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).