(4aS,8aR)-1-(3-methylbutyl)-6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C21H32N4O2 — CID 70775612

IUPAC(4aS,8aR)-1-(3-methylbutyl)-6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)CCN1C(=O)CC[C@H]2CN(C(=O)c3cnn4c3CCCC4)CC[C@H]21
InChIInChI=1S/C21H32N4O2/c1-15(2)8-12-24-18-9-11-23(14-16(18)6-7-20(24)26)21(27)17-13-22-25-10-4-3-5-19(17)25/h13,15-16,18H,3-12,14H2,1-2H3/t16-,18+/m0/s1
InChIKeyXWZOCQZIHPBYQE-FUHWJXTLSA-N
MW372.51 g/mol
LogP2.72
Rot. Bonds4

About (4aS,8aR)-1-(3-methylbutyl)-6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-1-(3-methylbutyl)-6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 70775612) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is (4aS,8aR)-1-(3-methylbutyl)-6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(3-methylbutyl)-6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID70775612
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name(4aS,8aR)-1-(3-methylbutyl)-6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)CCN1C(=O)CC[C@H]2CN(C(=O)c3cnn4c3CCCC4)CC[C@H]21
InChIInChI=1S/C21H32N4O2/c1-15(2)8-12-24-18-9-11-23(14-16(18)6-7-20(24)26)21(27)17-13-22-25-10-4-3-5-19(17)25/h13,15-16,18H,3-12,14H2,1-2H3/t16-,18+/m0/s1
InChIKeyXWZOCQZIHPBYQE-FUHWJXTLSA-N
XLogP2.72
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(4aS,8aR)-1-(3-methylbutyl)-6-(2-pyrimidin-2-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56882598
(4aS,8aR)-1-(3-methylbutyl)-6-(3-methyltriazolo[4,5-b]pyridine-6-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70718438
[2-(2-methylpropyl)azepan-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methanone
CID 119042821
(4aS,8aR)-1-(3-methylbutyl)-6-(2-phenylmethoxyacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70767328
(4aS,8aR)-1-(2-aminoethyl)-6-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154886776
(4aS,8aR)-6-(2,4-dimethylpyrimidine-5-carbonyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154886885
(4aS,8aR)-6-(6-oxo-1H-pyridazine-3-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56886692
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70734080
(4aS,8aR)-1-(2-aminoethyl)-6-(5-fluoro-2-methoxybenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56893009
(4aS,8aR)-6-(4-methoxy-2-methylbenzoyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154890132
(4aS,8aR)-6-[1-(2-aminoethyl)triazole-4-carbonyl]-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56892480
[(2R)-2-(hydroxymethyl)-2-(2-methylpropyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methanone
CID 124725840

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(3-methylbutyl)-6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(3-methylbutyl)-6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 70775612) is (4aS,8aR)-1-(3-methylbutyl)-6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-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-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(3-methylbutyl)-6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CC(C)CCN1C(=O)CC[C@H]2CN(C(=O)c3cnn4c3CCCC4)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-(3-methylbutyl)-6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is XWZOCQZIHPBYQE-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-15(2)8-12-24-18-9-11-23(14-16(18)6-7-20(24)26)21(27)17-13-22-25-10-4-3-5-19(17)25/h13,15-16,18H,3-12,14H2,1-2H3/t16-,18+/m0/s1.
What are the key properties of (4aS,8aR)-1-(3-methylbutyl)-6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(3-methylbutyl)-6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 372.51 g/mol, XLogP of 2.72, 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-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 70775612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).