(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

C24H34N4O2 — CID 163306047

IUPAC(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
SMILESCCc1nccn1CCC(=O)N1C[C@H]2C[C@@H](C1)[C@H](CCC(C)C)n1c2cccc1=O
InChIInChI=1S/C24H34N4O2/c1-4-22-25-11-13-26(22)12-10-23(29)27-15-18-14-19(16-27)21(9-8-17(2)3)28-20(18)6-5-7-24(28)30/h5-7,11,13,17-19,21H,4,8-10,12,14-16H2,1-3H3/t18-,19+,21+/m1/s1
InChIKeyBYOWUOCTNKWZNI-DYXWJJEUSA-N
MW410.56 g/mol
LogP3.62
Rot. Bonds7

About (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

(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 (PubChem CID 163306047) has the molecular formula C24H34N4O2 and a molecular weight of 410.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163306047
Molecular FormulaC24H34N4O2
Molecular Weight410.56 g/mol
Exact Mass410.27
IUPAC Name(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
SMILESCCc1nccn1CCC(=O)N1C[C@H]2C[C@@H](C1)[C@H](CCC(C)C)n1c2cccc1=O
InChIInChI=1S/C24H34N4O2/c1-4-22-25-11-13-26(22)12-10-23(29)27-15-18-14-19(16-27)21(9-8-17(2)3)28-20(18)6-5-7-24(28)30/h5-7,11,13,17-19,21H,4,8-10,12,14-16H2,1-3H3/t18-,19+,21+/m1/s1
InChIKeyBYOWUOCTNKWZNI-DYXWJJEUSA-N
XLogP3.62
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,8S,9S)-11-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164691327
(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
(1R,8S,9S)-8-propyl-11-(3-pyrazin-2-ylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163319040
(1R,8S,9S)-11-(2-amino-1,3-thiazole-5-carbonyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163314753
(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
(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-[(3S)-4-methylmorpholine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164688550
(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
(1R,8S,9S)-N-(4-fluorophenyl)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 166614711
(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)-11-(3-fluoro-4-hydroxybenzoyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 165421167
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1nccn1CCC(=O)N1C[C@H]2C[C@@H](C1)[C@H](CCC(C)C)n1c2cccc1=O.
What is the InChIKey of (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?
The InChIKey is BYOWUOCTNKWZNI-DYXWJJEUSA-N. The full InChI is InChI=1S/C24H34N4O2/c1-4-22-25-11-13-26(22)12-10-23(29)27-15-18-14-19(16-27)21(9-8-17(2)3)28-20(18)6-5-7-24(28)30/h5-7,11,13,17-19,21H,4,8-10,12,14-16H2,1-3H3/t18-,19+,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 410.56 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163306047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).