(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

C23H32N4O2 — CID 163309072

IUPAC(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
SMILESCc1cc(C)n(CC(=O)N2C[C@H]3C[C@@H](C2)[C@H](CCC(C)C)n2c3cccc2=O)n1
InChIInChI=1S/C23H32N4O2/c1-15(2)8-9-21-19-11-18(20-6-5-7-22(28)27(20)21)12-25(13-19)23(29)14-26-17(4)10-16(3)24-26/h5-7,10,15,18-19,21H,8-9,11-14H2,1-4H3/t18-,19+,21+/m1/s1
InChIKeyMKWVORLUTVMUSU-DYXWJJEUSA-N
MW396.54 g/mol
LogP3.28
Rot. Bonds5

About (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

(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 (PubChem CID 163309072) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163309072
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name(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
SMILESCc1cc(C)n(CC(=O)N2C[C@H]3C[C@@H](C2)[C@H](CCC(C)C)n2c3cccc2=O)n1
InChIInChI=1S/C23H32N4O2/c1-15(2)8-9-21-19-11-18(20-6-5-7-22(28)27(20)21)12-25(13-19)23(29)14-26-17(4)10-16(3)24-26/h5-7,10,15,18-19,21H,8-9,11-14H2,1-4H3/t18-,19+,21+/m1/s1
InChIKeyMKWVORLUTVMUSU-DYXWJJEUSA-N
XLogP3.28
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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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)-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-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-(2,2-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-[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)-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)-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)-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C)n(CC(=O)N2C[C@H]3C[C@@H](C2)[C@H](CCC(C)C)n2c3cccc2=O)n1.
What is the InChIKey of (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?
The InChIKey is MKWVORLUTVMUSU-DYXWJJEUSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-15(2)8-9-21-19-11-18(20-6-5-7-22(28)27(20)21)12-25(13-19)23(29)14-26-17(4)10-16(3)24-26/h5-7,10,15,18-19,21H,8-9,11-14H2,1-4H3/t18-,19+,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 396.54 g/mol, XLogP of 3.28, 5 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-(3,5-dimethylpyrazol-1-yl)acetyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 163309072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).