1-[(4aS,8aR)-4a-methyl-5-(6-methyl-1H-indole-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone

C21H27N3O2 — CID 110133579

IUPAC1-[(4aS,8aR)-4a-methyl-5-(6-methyl-1H-indole-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@]2(C)[C@H]1CCCN2C(=O)c1cc2ccc(C)cc2[nH]1
InChIInChI=1S/C21H27N3O2/c1-14-7-8-16-13-18(22-17(16)12-14)20(26)24-11-4-6-19-21(24,3)9-5-10-23(19)15(2)25/h7-8,12-13,19,22H,4-6,9-11H2,1-3H3/t19-,21+/m1/s1
InChIKeyRCCOTLAUBJKVLA-CTNGQTDRSA-N
MW353.47 g/mol
LogP3.48
Rot. Bonds1

About 1-[(4aS,8aR)-4a-methyl-5-(6-methyl-1H-indole-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone

1-[(4aS,8aR)-4a-methyl-5-(6-methyl-1H-indole-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone (PubChem CID 110133579) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[(4aS,8aR)-4a-methyl-5-(6-methyl-1H-indole-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4aS,8aR)-4a-methyl-5-(6-methyl-1H-indole-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
PubChem CID110133579
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-[(4aS,8aR)-4a-methyl-5-(6-methyl-1H-indole-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@]2(C)[C@H]1CCCN2C(=O)c1cc2ccc(C)cc2[nH]1
InChIInChI=1S/C21H27N3O2/c1-14-7-8-16-13-18(22-17(16)12-14)20(26)24-11-4-6-19-21(24,3)9-5-10-23(19)15(2)25/h7-8,12-13,19,22H,4-6,9-11H2,1-3H3/t19-,21+/m1/s1
InChIKeyRCCOTLAUBJKVLA-CTNGQTDRSA-N
XLogP3.48
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(4aS,8aR)-4a-methyl-5-(6-methyl-1H-indole-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone with MolForge

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Related Compounds

(6-methyl-1H-indol-2-yl)-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95290652
1-[(4aS,8aS)-4a-methyl-5-(quinoline-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110140700
1-[(4aS,8aS)-4a-methyl-5-(6-methyl-2-morpholin-4-ylpyrimidine-4-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110133686
(5S,10R)-10-(4-fluorophenyl)-9-(6-methyl-1H-indole-2-carbonyl)-1,9-diazaspiro[4.5]decan-2-one
CID 92560378
[(2S,6R)-2,6-dimethylazepan-1-yl]-(6-methyl-1H-indol-2-yl)methanone
CID 99811059
(2,6-dimethylazepan-1-yl)-(6-methyl-1H-indol-2-yl)methanone
CID 102558162
(6-methyl-1H-indol-2-yl)-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 95569629
(3-ethoxypiperidin-1-yl)-(6-methyl-1H-indol-2-yl)methanone
CID 56819947
[(2R)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-(6-methyl-1H-indol-2-yl)methanone
CID 97007040
1-[(4aS,8aS)-8a-methyl-5-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110133527
4-(6-methyl-1H-indole-2-carbonyl)morpholine-2-carboxylic acid
CID 119238946
(6-methyl-1H-indol-2-yl)-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylmethanone
CID 167830899

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aR)-4a-methyl-5-(6-methyl-1H-indole-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone?
The IUPAC name of 1-[(4aS,8aR)-4a-methyl-5-(6-methyl-1H-indole-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone (CID 110133579) is 1-[(4aS,8aR)-4a-methyl-5-(6-methyl-1H-indole-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone.
What is the SMILES notation for 1-[(4aS,8aR)-4a-methyl-5-(6-methyl-1H-indole-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone?
The canonical SMILES for 1-[(4aS,8aR)-4a-methyl-5-(6-methyl-1H-indole-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone is CC(=O)N1CCC[C@@]2(C)[C@H]1CCCN2C(=O)c1cc2ccc(C)cc2[nH]1.
What is the InChIKey of 1-[(4aS,8aR)-4a-methyl-5-(6-methyl-1H-indole-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone?
The InChIKey is RCCOTLAUBJKVLA-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-14-7-8-16-13-18(22-17(16)12-14)20(26)24-11-4-6-19-21(24,3)9-5-10-23(19)15(2)25/h7-8,12-13,19,22H,4-6,9-11H2,1-3H3/t19-,21+/m1/s1.
What are the key properties of 1-[(4aS,8aR)-4a-methyl-5-(6-methyl-1H-indole-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone?
1-[(4aS,8aR)-4a-methyl-5-(6-methyl-1H-indole-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone has a molecular weight of 353.47 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aR)-4a-methyl-5-(6-methyl-1H-indole-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone is sourced from PubChem (CID 110133579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).