(4aR,8aS)-6-cyclopent-3-en-1-yl-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C18H30N2O — CID 164626448

IUPAC(4aR,8aS)-6-cyclopent-3-en-1-yl-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)CCN1C(=O)CC[C@@H]2CN(C3CC=CC3)CC[C@@H]21
InChIInChI=1S/C18H30N2O/c1-14(2)9-12-20-17-10-11-19(16-5-3-4-6-16)13-15(17)7-8-18(20)21/h3-4,14-17H,5-13H2,1-2H3/t15-,17+/m1/s1
InChIKeyPUUHAWHBVPVDMP-WBVHZDCISA-N
MW290.45 g/mol
LogP3.06
Rot. Bonds4

About (4aR,8aS)-6-cyclopent-3-en-1-yl-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aR,8aS)-6-cyclopent-3-en-1-yl-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 164626448) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is (4aR,8aS)-6-cyclopent-3-en-1-yl-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-6-cyclopent-3-en-1-yl-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID164626448
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name(4aR,8aS)-6-cyclopent-3-en-1-yl-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)CCN1C(=O)CC[C@@H]2CN(C3CC=CC3)CC[C@@H]21
InChIInChI=1S/C18H30N2O/c1-14(2)9-12-20-17-10-11-19(16-5-3-4-6-16)13-15(17)7-8-18(20)21/h3-4,14-17H,5-13H2,1-2H3/t15-,17+/m1/s1
InChIKeyPUUHAWHBVPVDMP-WBVHZDCISA-N
XLogP3.06
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-6-cyclopent-3-en-1-yl-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aR,8aS)-6-cyclopent-3-en-1-yl-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 164626448) is (4aR,8aS)-6-cyclopent-3-en-1-yl-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aR,8aS)-6-cyclopent-3-en-1-yl-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aR,8aS)-6-cyclopent-3-en-1-yl-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CC(C)CCN1C(=O)CC[C@@H]2CN(C3CC=CC3)CC[C@@H]21.
What is the InChIKey of (4aR,8aS)-6-cyclopent-3-en-1-yl-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is PUUHAWHBVPVDMP-WBVHZDCISA-N. The full InChI is InChI=1S/C18H30N2O/c1-14(2)9-12-20-17-10-11-19(16-5-3-4-6-16)13-15(17)7-8-18(20)21/h3-4,14-17H,5-13H2,1-2H3/t15-,17+/m1/s1.
What are the key properties of (4aR,8aS)-6-cyclopent-3-en-1-yl-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aS)-6-cyclopent-3-en-1-yl-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 290.45 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-cyclopent-3-en-1-yl-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 164626448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).