(4aS,8aR)-1-butyl-6-(3-pyrrol-1-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C19H29N3O2 — CID 56886302

IUPAC(4aS,8aR)-1-butyl-6-(3-pyrrol-1-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCCN1C(=O)CC[C@H]2CN(C(=O)CCn3cccc3)CC[C@H]21
InChIInChI=1S/C19H29N3O2/c1-2-3-12-22-17-8-14-21(15-16(17)6-7-19(22)24)18(23)9-13-20-10-4-5-11-20/h4-5,10-11,16-17H,2-3,6-9,12-15H2,1H3/t16-,17+/m0/s1
InChIKeyHTJHTUIFZWOPRG-DLBZAZTESA-N
MW331.46 g/mol
LogP2.52
Rot. Bonds6

About (4aS,8aR)-1-butyl-6-(3-pyrrol-1-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-1-butyl-6-(3-pyrrol-1-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56886302) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is (4aS,8aR)-1-butyl-6-(3-pyrrol-1-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-butyl-6-(3-pyrrol-1-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56886302
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name(4aS,8aR)-1-butyl-6-(3-pyrrol-1-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCCN1C(=O)CC[C@H]2CN(C(=O)CCn3cccc3)CC[C@H]21
InChIInChI=1S/C19H29N3O2/c1-2-3-12-22-17-8-14-21(15-16(17)6-7-19(22)24)18(23)9-13-20-10-4-5-11-20/h4-5,10-11,16-17H,2-3,6-9,12-15H2,1H3/t16-,17+/m0/s1
InChIKeyHTJHTUIFZWOPRG-DLBZAZTESA-N
XLogP2.52
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,8aR)-1-butyl-6-(3-pyrrol-1-ylpropanoyl)-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-butyl-6-(3-pyrrol-1-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-butyl-6-(3-pyrrol-1-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56886302) is (4aS,8aR)-1-butyl-6-(3-pyrrol-1-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-butyl-6-(3-pyrrol-1-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-butyl-6-(3-pyrrol-1-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CCCCN1C(=O)CC[C@H]2CN(C(=O)CCn3cccc3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-butyl-6-(3-pyrrol-1-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is HTJHTUIFZWOPRG-DLBZAZTESA-N. The full InChI is InChI=1S/C19H29N3O2/c1-2-3-12-22-17-8-14-21(15-16(17)6-7-19(22)24)18(23)9-13-20-10-4-5-11-20/h4-5,10-11,16-17H,2-3,6-9,12-15H2,1H3/t16-,17+/m0/s1.
What are the key properties of (4aS,8aR)-1-butyl-6-(3-pyrrol-1-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-butyl-6-(3-pyrrol-1-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 331.46 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-butyl-6-(3-pyrrol-1-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56886302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).