(4aS,8aR)-1-(3-methylbutyl)-6-[3-(2-oxo-1-pyridinyl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C21H31N3O3 — CID 70724530

IUPAC(4aS,8aR)-1-(3-methylbutyl)-6-[3-(2-oxo-1-pyridinyl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)CCN1C(=O)CC[C@H]2CN(C(=O)CCn3ccccc3=O)CC[C@H]21
InChIInChI=1S/C21H31N3O3/c1-16(2)8-14-24-18-9-12-23(15-17(18)6-7-21(24)27)20(26)10-13-22-11-4-3-5-19(22)25/h3-5,11,16-18H,6-10,12-15H2,1-2H3/t17-,18+/m0/s1
InChIKeyRFBDIBFVOWCZDE-ZWKOTPCHSA-N
MW373.50 g/mol
LogP2.12
Rot. Bonds6

About (4aS,8aR)-1-(3-methylbutyl)-6-[3-(2-oxo-1-pyridinyl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-1-(3-methylbutyl)-6-[3-(2-oxo-1-pyridinyl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 70724530) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is (4aS,8aR)-1-(3-methylbutyl)-6-[3-(2-oxo-1-pyridinyl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(3-methylbutyl)-6-[3-(2-oxo-1-pyridinyl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID70724530
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name(4aS,8aR)-1-(3-methylbutyl)-6-[3-(2-oxo-1-pyridinyl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)CCN1C(=O)CC[C@H]2CN(C(=O)CCn3ccccc3=O)CC[C@H]21
InChIInChI=1S/C21H31N3O3/c1-16(2)8-14-24-18-9-12-23(15-17(18)6-7-21(24)27)20(26)10-13-22-11-4-3-5-19(22)25/h3-5,11,16-18H,6-10,12-15H2,1-2H3/t17-,18+/m0/s1
InChIKeyRFBDIBFVOWCZDE-ZWKOTPCHSA-N
XLogP2.12
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-1-(3-methylbutyl)-6-[3-(2-oxo-1-pyridinyl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

(4aS*,8aR*)-1-isobutyl-6-[(2-oxo-1(2H)-pyridinyl)acetyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56906144
2-cyclopropyl-8-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70712887
2-(3-Methylbutyl)-8-[(1-methyl-2-oxo-1,2-dihydro-4-pyridinyl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70747271
(4aR,8aS)-1-(3-methylbutyl)-6-(1-methyl-2-oxopyridine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 164635667
(4aR,8aS)-6-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 164635695
(1S,9aR)-1-[(2-oxo-1-pyridinyl)methyl]-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
CID 11507187
(1S,9aS)-1-[(2-oxo-1-pyridinyl)methyl]-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
CID 102185676
(4aS,8aS)-1-butyl-6-(3-methylbut-2-enoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;methane
CID 160069209
(2R,3S)-N-(1-ethyl-6-oxo-3-pyridinyl)-1-methyl-6-oxo-2-piperidin-4-ylpiperidine-3-carboxamide
CID 166024116
(4aS*,8aR*)-1-(3-methylbutyl)-6-[(1-methyl-2-oxo-1,2-dihydro-4-pyridinyl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56884849
(4aS*,8aR*)-1-butyl-6-[(2-oxopyridin-1(2H)-yl)acetyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56887450
(4aS*,8aR*)-1-(2-aminoethyl)-6-[(1-ethyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56900929

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(3-methylbutyl)-6-[3-(2-oxo-1-pyridinyl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(3-methylbutyl)-6-[3-(2-oxo-1-pyridinyl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 70724530) is (4aS,8aR)-1-(3-methylbutyl)-6-[3-(2-oxo-1-pyridinyl)propanoyl]-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-[3-(2-oxo-1-pyridinyl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(3-methylbutyl)-6-[3-(2-oxo-1-pyridinyl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CC(C)CCN1C(=O)CC[C@H]2CN(C(=O)CCn3ccccc3=O)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-(3-methylbutyl)-6-[3-(2-oxo-1-pyridinyl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is RFBDIBFVOWCZDE-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-16(2)8-14-24-18-9-12-23(15-17(18)6-7-21(24)27)20(26)10-13-22-11-4-3-5-19(22)25/h3-5,11,16-18H,6-10,12-15H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of (4aS,8aR)-1-(3-methylbutyl)-6-[3-(2-oxo-1-pyridinyl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(3-methylbutyl)-6-[3-(2-oxo-1-pyridinyl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 373.50 g/mol, XLogP of 2.12, 6 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-[3-(2-oxo-1-pyridinyl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 70724530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).