1-[(4aR,8aR)-1-(2-cyclopropylquinoline-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one

C25H31N3O2 — CID 56854851

IUPAC1-[(4aR,8aR)-1-(2-cyclopropylquinoline-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC[C@@H]2[C@H](CCCN2C(=O)c2cc(C3CC3)nc3ccccc23)C1
InChIInChI=1S/C25H31N3O2/c1-16(2)24(29)27-13-11-23-18(15-27)6-5-12-28(23)25(30)20-14-22(17-9-10-17)26-21-8-4-3-7-19(20)21/h3-4,7-8,14,16-18,23H,5-6,9-13,15H2,1-2H3/t18-,23-/m1/s1
InChIKeyOETSBIBIQYSOHB-WZONZLPQSA-N
MW405.54 g/mol
LogP4.22
Rot. Bonds3

About 1-[(4aR,8aR)-1-(2-cyclopropylquinoline-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one

1-[(4aR,8aR)-1-(2-cyclopropylquinoline-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one (PubChem CID 56854851) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 1-[(4aR,8aR)-1-(2-cyclopropylquinoline-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(4aR,8aR)-1-(2-cyclopropylquinoline-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one
PubChem CID56854851
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name1-[(4aR,8aR)-1-(2-cyclopropylquinoline-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC[C@@H]2[C@H](CCCN2C(=O)c2cc(C3CC3)nc3ccccc23)C1
InChIInChI=1S/C25H31N3O2/c1-16(2)24(29)27-13-11-23-18(15-27)6-5-12-28(23)25(30)20-14-22(17-9-10-17)26-21-8-4-3-7-19(20)21/h3-4,7-8,14,16-18,23H,5-6,9-13,15H2,1-2H3/t18-,23-/m1/s1
InChIKeyOETSBIBIQYSOHB-WZONZLPQSA-N
XLogP4.22
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(4aR,8aR)-1-(2-cyclopropylquinoline-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one with MolForge

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Related Compounds

1-[(4aR,8aR)-1-benzoyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one
CID 29182960
[2-(1-aminoethyl)piperidin-1-yl]-(2-cyclopropylquinolin-4-yl)methanone
CID 119435832
[2-(aminomethyl)pyrrolidin-1-yl]-(2-cyclopropylquinolin-4-yl)methanone;dihydrochloride
CID 119632453
N-(2-methoxyethyl)-2-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]quinoline-4-carboxamide
CID 92638776
(4-aminopiperidin-1-yl)-(2-cyclopropylquinolin-4-yl)methanone;dihydrochloride
CID 119374525
(2-cyclopropylquinolin-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78794847
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-cyclopropylquinoline-4-carboxylate
CID 8944516
(2-cyclopropylquinolin-4-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119540094
(2-cyclopropylquinolin-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;dihydrochloride
CID 119636803
(2-cyclopropylquinolin-4-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119645943
(2-cyclopropylquinolin-4-yl)-(2,3-dimethylpiperazin-1-yl)methanone;dihydrochloride
CID 120569385
(3R,6S)-1-(2-cyclopropylquinoline-4-carbonyl)-6-methylpiperidine-3-carboxamide
CID 95161082

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-1-(2-cyclopropylquinoline-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(4aR,8aR)-1-(2-cyclopropylquinoline-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one (CID 56854851) is 1-[(4aR,8aR)-1-(2-cyclopropylquinoline-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(4aR,8aR)-1-(2-cyclopropylquinoline-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(4aR,8aR)-1-(2-cyclopropylquinoline-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CC[C@@H]2[C@H](CCCN2C(=O)c2cc(C3CC3)nc3ccccc23)C1.
What is the InChIKey of 1-[(4aR,8aR)-1-(2-cyclopropylquinoline-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one?
The InChIKey is OETSBIBIQYSOHB-WZONZLPQSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-16(2)24(29)27-13-11-23-18(15-27)6-5-12-28(23)25(30)20-14-22(17-9-10-17)26-21-8-4-3-7-19(20)21/h3-4,7-8,14,16-18,23H,5-6,9-13,15H2,1-2H3/t18-,23-/m1/s1.
What are the key properties of 1-[(4aR,8aR)-1-(2-cyclopropylquinoline-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one?
1-[(4aR,8aR)-1-(2-cyclopropylquinoline-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one has a molecular weight of 405.54 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-1-(2-cyclopropylquinoline-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one is sourced from PubChem (CID 56854851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).