6-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-3-methyl-1H-benzimidazol-2-one

C24H27N3O3 — CID 126494192

IUPAC6-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-3-methyl-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2cc(C(=O)N3CC[C@@]4(C)c5cccc(O)c5CC3C4(C)C)ccc21
InChIInChI=1S/C24H27N3O3/c1-23(2)20-13-15-16(6-5-7-19(15)28)24(23,3)10-11-27(20)21(29)14-8-9-18-17(12-14)25-22(30)26(18)4/h5-9,12,20,28H,10-11,13H2,1-4H3,(H,25,30)/t20?,24-/m0/s1
InChIKeyIJQXFQSZYGIEMA-JWIMYKKASA-N
MW405.50 g/mol
LogP3.33
Rot. Bonds1

About 6-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-3-methyl-1H-benzimidazol-2-one

6-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-3-methyl-1H-benzimidazol-2-one (PubChem CID 126494192) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 6-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-3-methyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-3-methyl-1H-benzimidazol-2-one
PubChem CID126494192
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name6-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-3-methyl-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2cc(C(=O)N3CC[C@@]4(C)c5cccc(O)c5CC3C4(C)C)ccc21
InChIInChI=1S/C24H27N3O3/c1-23(2)20-13-15-16(6-5-7-19(15)28)24(23,3)10-11-27(20)21(29)14-8-9-18-17(12-14)25-22(30)26(18)4/h5-9,12,20,28H,10-11,13H2,1-4H3,(H,25,30)/t20?,24-/m0/s1
InChIKeyIJQXFQSZYGIEMA-JWIMYKKASA-N
XLogP3.33
TPSA78.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-3-methyl-1H-benzimidazol-2-one with MolForge

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Related Compounds

[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(1H-indol-5-yl)methanone
CID 126494195
[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(3-methylphenyl)methanone
CID 58375153
4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-N,N-dimethylbenzamide
CID 67344356
2H-benzotriazol-5-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 67343587
2,3-dihydro-1,4-benzodioxin-6-yl-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 126493982
[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-piperazin-1-ylphenyl)methanone
CID 143805230
1,3-benzothiazol-6-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 67343259
1,3-benzothiazol-5-yl-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 126494046
[3-ethynyl-4-(pyrrolidine-1-carbonyl)phenyl]-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 143805243
[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 58374976
[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 70666249
[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-[(1S,9S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 58374936

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-3-methyl-1H-benzimidazol-2-one?
The IUPAC name of 6-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-3-methyl-1H-benzimidazol-2-one (CID 126494192) is 6-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-3-methyl-1H-benzimidazol-2-one.
What is the SMILES notation for 6-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-3-methyl-1H-benzimidazol-2-one?
The canonical SMILES for 6-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-3-methyl-1H-benzimidazol-2-one is Cn1c(=O)[nH]c2cc(C(=O)N3CC[C@@]4(C)c5cccc(O)c5CC3C4(C)C)ccc21.
What is the InChIKey of 6-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-3-methyl-1H-benzimidazol-2-one?
The InChIKey is IJQXFQSZYGIEMA-JWIMYKKASA-N. The full InChI is InChI=1S/C24H27N3O3/c1-23(2)20-13-15-16(6-5-7-19(15)28)24(23,3)10-11-27(20)21(29)14-8-9-18-17(12-14)25-22(30)26(18)4/h5-9,12,20,28H,10-11,13H2,1-4H3,(H,25,30)/t20?,24-/m0/s1.
What are the key properties of 6-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-3-methyl-1H-benzimidazol-2-one?
6-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-3-methyl-1H-benzimidazol-2-one has a molecular weight of 405.50 g/mol, XLogP of 3.33, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-3-methyl-1H-benzimidazol-2-one is sourced from PubChem (CID 126494192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).