(1R,8S,9S)-11-(2-ethoxypyridine-3-carbonyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C24H31N3O3 — CID 163314065

IUPAC(1R,8S,9S)-11-(2-ethoxypyridine-3-carbonyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCOc1ncccc1C(=O)N1C[C@H]2C[C@@H](C1)[C@H](CCC(C)C)n1c2cccc1=O
InChIInChI=1S/C24H31N3O3/c1-4-30-23-19(7-6-12-25-23)24(29)26-14-17-13-18(15-26)21(11-10-16(2)3)27-20(17)8-5-9-22(27)28/h5-9,12,16-18,21H,4,10-11,13-15H2,1-3H3/t17-,18+,21+/m1/s1
InChIKeyRGKBLQZPBCDBSD-LQWHRVPQSA-N
MW409.53 g/mol
LogP3.88
Rot. Bonds6

About (1R,8S,9S)-11-(2-ethoxypyridine-3-carbonyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,8S,9S)-11-(2-ethoxypyridine-3-carbonyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 163314065) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is (1R,8S,9S)-11-(2-ethoxypyridine-3-carbonyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,8S,9S)-11-(2-ethoxypyridine-3-carbonyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID163314065
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name(1R,8S,9S)-11-(2-ethoxypyridine-3-carbonyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCOc1ncccc1C(=O)N1C[C@H]2C[C@@H](C1)[C@H](CCC(C)C)n1c2cccc1=O
InChIInChI=1S/C24H31N3O3/c1-4-30-23-19(7-6-12-25-23)24(29)26-14-17-13-18(15-26)21(11-10-16(2)3)27-20(17)8-5-9-22(27)28/h5-9,12,16-18,21H,4,10-11,13-15H2,1-3H3/t17-,18+,21+/m1/s1
InChIKeyRGKBLQZPBCDBSD-LQWHRVPQSA-N
XLogP3.88
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,8S,9S)-8-(3-methylbutyl)-11-(4-methylpyrazolo[1,5-a]pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164688154
(1R,8S,9S)-8-(3-methylbutyl)-11-(2-methyl-1,3-oxazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164690623
formic acid;(1R,8S,9S)-8-(3-methylbutyl)-11-(1,2,5-trimethylpyrrole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 166598571
(1R,8S,9S)-11-(2-amino-1,3-thiazole-4-carbonyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163317763
(1R,8S,9S)-8-(3-methylbutyl)-11-(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163318469
(1R,8S,9S)-11-[3-(2-ethylimidazol-1-yl)propanoyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163306047
(1R,8S,9S)-11-(3-fluoro-4-hydroxybenzoyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 165421167
(1R,8S,9S)-11-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163318257
(1R,8S,9S)-11-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163306304
(1R,8S,9S)-11-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163309072
2-[(1R,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-3-carbonitrile
CID 164691733
(1R,8S,9S)-8-(3-methylbutyl)-11-[(3S)-4-methylmorpholine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164688550

Frequently Asked Questions

What is the IUPAC name of (1R,8S,9S)-11-(2-ethoxypyridine-3-carbonyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,8S,9S)-11-(2-ethoxypyridine-3-carbonyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 163314065) is (1R,8S,9S)-11-(2-ethoxypyridine-3-carbonyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,8S,9S)-11-(2-ethoxypyridine-3-carbonyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,8S,9S)-11-(2-ethoxypyridine-3-carbonyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CCOc1ncccc1C(=O)N1C[C@H]2C[C@@H](C1)[C@H](CCC(C)C)n1c2cccc1=O.
What is the InChIKey of (1R,8S,9S)-11-(2-ethoxypyridine-3-carbonyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is RGKBLQZPBCDBSD-LQWHRVPQSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-4-30-23-19(7-6-12-25-23)24(29)26-14-17-13-18(15-26)21(11-10-16(2)3)27-20(17)8-5-9-22(27)28/h5-9,12,16-18,21H,4,10-11,13-15H2,1-3H3/t17-,18+,21+/m1/s1.
What are the key properties of (1R,8S,9S)-11-(2-ethoxypyridine-3-carbonyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,8S,9S)-11-(2-ethoxypyridine-3-carbonyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 409.53 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9S)-11-(2-ethoxypyridine-3-carbonyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 163314065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).