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

C21H32N2O2 — CID 133129226

IUPAC(4aR,8aS)-1-[2-(cyclohexen-1-yl)ethyl]-6-(2-cyclopropylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C(CC1CC1)N1CC[C@H]2[C@H](CCC(=O)N2CCC2=CCCCC2)C1
InChIInChI=1S/C21H32N2O2/c24-20-9-8-18-15-22(21(25)14-17-6-7-17)12-11-19(18)23(20)13-10-16-4-2-1-3-5-16/h4,17-19H,1-3,5-15H2/t18-,19+/m1/s1
InChIKeyJLYFOZLAVNKOSF-MOPGFXCFSA-N
MW344.50 g/mol
LogP3.52
Rot. Bonds5

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

(4aR,8aS)-1-[2-(cyclohexen-1-yl)ethyl]-6-(2-cyclopropylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 133129226) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is (4aR,8aS)-1-[2-(cyclohexen-1-yl)ethyl]-6-(2-cyclopropylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-1-[2-(cyclohexen-1-yl)ethyl]-6-(2-cyclopropylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID133129226
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name(4aR,8aS)-1-[2-(cyclohexen-1-yl)ethyl]-6-(2-cyclopropylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C(CC1CC1)N1CC[C@H]2[C@H](CCC(=O)N2CCC2=CCCCC2)C1
InChIInChI=1S/C21H32N2O2/c24-20-9-8-18-15-22(21(25)14-17-6-7-17)12-11-19(18)23(20)13-10-16-4-2-1-3-5-16/h4,17-19H,1-3,5-15H2/t18-,19+/m1/s1
InChIKeyJLYFOZLAVNKOSF-MOPGFXCFSA-N
XLogP3.52
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.52
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)-1-[2-(cyclohexen-1-yl)ethyl]-6-(2-cyclopropylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aR,8aS)-1-[2-(cyclohexen-1-yl)ethyl]-6-(2-cyclopropylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 133129226) is (4aR,8aS)-1-[2-(cyclohexen-1-yl)ethyl]-6-(2-cyclopropylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aR,8aS)-1-[2-(cyclohexen-1-yl)ethyl]-6-(2-cyclopropylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aR,8aS)-1-[2-(cyclohexen-1-yl)ethyl]-6-(2-cyclopropylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is O=C(CC1CC1)N1CC[C@H]2[C@H](CCC(=O)N2CCC2=CCCCC2)C1.
What is the InChIKey of (4aR,8aS)-1-[2-(cyclohexen-1-yl)ethyl]-6-(2-cyclopropylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is JLYFOZLAVNKOSF-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H32N2O2/c24-20-9-8-18-15-22(21(25)14-17-6-7-17)12-11-19(18)23(20)13-10-16-4-2-1-3-5-16/h4,17-19H,1-3,5-15H2/t18-,19+/m1/s1.
What are the key properties of (4aR,8aS)-1-[2-(cyclohexen-1-yl)ethyl]-6-(2-cyclopropylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aS)-1-[2-(cyclohexen-1-yl)ethyl]-6-(2-cyclopropylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 344.50 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-[2-(cyclohexen-1-yl)ethyl]-6-(2-cyclopropylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 133129226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).