(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

C21H31N3O3 — CID 163318257

IUPAC(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
SMILESCC(C)CC[C@H]1[C@H]2C[C@H](CN(C(=O)[C@@H]3C[C@@H](O)CN3)C2)c2cccc(=O)n21
InChIInChI=1S/C21H31N3O3/c1-13(2)6-7-19-15-8-14(18-4-3-5-20(26)24(18)19)11-23(12-15)21(27)17-9-16(25)10-22-17/h3-5,13-17,19,22,25H,6-12H2,1-2H3/t14-,15+,16-,17+,19+/m1/s1
InChIKeyYHKWPSZAXWHYKU-BCDMZGRMSA-N
MW373.50 g/mol
LogP1.49
Rot. Bonds4

About (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

(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 (PubChem CID 163318257) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163318257
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name(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
SMILESCC(C)CC[C@H]1[C@H]2C[C@H](CN(C(=O)[C@@H]3C[C@@H](O)CN3)C2)c2cccc(=O)n21
InChIInChI=1S/C21H31N3O3/c1-13(2)6-7-19-15-8-14(18-4-3-5-20(26)24(18)19)11-23(12-15)21(27)17-9-16(25)10-22-17/h3-5,13-17,19,22,25H,6-12H2,1-2H3/t14-,15+,16-,17+,19+/m1/s1
InChIKeyYHKWPSZAXWHYKU-BCDMZGRMSA-N
XLogP1.49
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

N-[[(1R,8R,9S)-11-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide;hydrochloride
CID 171708327
(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)-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-5-carbonyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163314753
(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)-11-(cyclobutanecarbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163314356
(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)-N-(4-fluorophenyl)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide;formic acid
CID 171322756
(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
(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)-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CC[C@H]1[C@H]2C[C@H](CN(C(=O)[C@@H]3C[C@@H](O)CN3)C2)c2cccc(=O)n21.
What is the InChIKey of (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?
The InChIKey is YHKWPSZAXWHYKU-BCDMZGRMSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-13(2)6-7-19-15-8-14(18-4-3-5-20(26)24(18)19)11-23(12-15)21(27)17-9-16(25)10-22-17/h3-5,13-17,19,22,25H,6-12H2,1-2H3/t14-,15+,16-,17+,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 373.50 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163318257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).