(4aS,8aR)-1-(3-methylbutyl)-6-(6-methyl-4-oxopyran-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C20H28N2O4 — CID 70714216

IUPAC(4aS,8aR)-1-(3-methylbutyl)-6-(6-methyl-4-oxopyran-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1cc(=O)cc(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCC(C)C)C2)o1
InChIInChI=1S/C20H28N2O4/c1-13(2)6-9-22-17-7-8-21(12-15(17)4-5-19(22)24)20(25)18-11-16(23)10-14(3)26-18/h10-11,13,15,17H,4-9,12H2,1-3H3/t15-,17+/m0/s1
InChIKeyLSMDYKCGAJBGGF-DOTOQJQBSA-N
MW360.45 g/mol
LogP2.45
Rot. Bonds4

About (4aS,8aR)-1-(3-methylbutyl)-6-(6-methyl-4-oxopyran-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-1-(3-methylbutyl)-6-(6-methyl-4-oxopyran-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 70714216) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is (4aS,8aR)-1-(3-methylbutyl)-6-(6-methyl-4-oxopyran-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(3-methylbutyl)-6-(6-methyl-4-oxopyran-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID70714216
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name(4aS,8aR)-1-(3-methylbutyl)-6-(6-methyl-4-oxopyran-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1cc(=O)cc(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCC(C)C)C2)o1
InChIInChI=1S/C20H28N2O4/c1-13(2)6-9-22-17-7-8-21(12-15(17)4-5-19(22)24)20(25)18-11-16(23)10-14(3)26-18/h10-11,13,15,17H,4-9,12H2,1-3H3/t15-,17+/m0/s1
InChIKeyLSMDYKCGAJBGGF-DOTOQJQBSA-N
XLogP2.45
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-1-(3-methylbutyl)-6-(6-methyl-4-oxopyran-2-carbonyl)-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-(3-methylbutyl)-6-(6-methyl-4-oxopyran-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(3-methylbutyl)-6-(6-methyl-4-oxopyran-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 70714216) is (4aS,8aR)-1-(3-methylbutyl)-6-(6-methyl-4-oxopyran-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-(3-methylbutyl)-6-(6-methyl-4-oxopyran-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(3-methylbutyl)-6-(6-methyl-4-oxopyran-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is Cc1cc(=O)cc(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCC(C)C)C2)o1.
What is the InChIKey of (4aS,8aR)-1-(3-methylbutyl)-6-(6-methyl-4-oxopyran-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is LSMDYKCGAJBGGF-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-13(2)6-9-22-17-7-8-21(12-15(17)4-5-19(22)24)20(25)18-11-16(23)10-14(3)26-18/h10-11,13,15,17H,4-9,12H2,1-3H3/t15-,17+/m0/s1.
What are the key properties of (4aS,8aR)-1-(3-methylbutyl)-6-(6-methyl-4-oxopyran-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(3-methylbutyl)-6-(6-methyl-4-oxopyran-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 360.45 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(3-methylbutyl)-6-(6-methyl-4-oxopyran-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 70714216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).