1-[9-(5-chloro-1-methylbenzimidazole-2-carbonyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone

C25H30ClN5O3 — CID 133067579

IUPAC1-[9-(5-chloro-1-methylbenzimidazole-2-carbonyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCN(C)CCN(C(=O)c2nc3cc(Cl)ccc3n2C)Cc2ccccc21
InChIInChI=1S/C25H30ClN5O3/c1-28-11-6-12-31(23(32)17-34-3)21-8-5-4-7-18(21)16-30(14-13-28)25(33)24-27-20-15-19(26)9-10-22(20)29(24)2/h4-5,7-10,15H,6,11-14,16-17H2,1-3H3
InChIKeyDTRQUMHRACCASQ-UHFFFAOYSA-N
MW484.00 g/mol
LogP3.18
Rot. Bonds3

About 1-[9-(5-chloro-1-methylbenzimidazole-2-carbonyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone

1-[9-(5-chloro-1-methylbenzimidazole-2-carbonyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone (PubChem CID 133067579) has the molecular formula C25H30ClN5O3 and a molecular weight of 484.00 g/mol. Its IUPAC name is 1-[9-(5-chloro-1-methylbenzimidazole-2-carbonyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[9-(5-chloro-1-methylbenzimidazole-2-carbonyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone
PubChem CID133067579
Molecular FormulaC25H30ClN5O3
Molecular Weight484.00 g/mol
Exact Mass483.20
IUPAC Name1-[9-(5-chloro-1-methylbenzimidazole-2-carbonyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCN(C)CCN(C(=O)c2nc3cc(Cl)ccc3n2C)Cc2ccccc21
InChIInChI=1S/C25H30ClN5O3/c1-28-11-6-12-31(23(32)17-34-3)21-8-5-4-7-18(21)16-30(14-13-28)25(33)24-27-20-15-19(26)9-10-22(20)29(24)2/h4-5,7-10,15H,6,11-14,16-17H2,1-3H3
InChIKeyDTRQUMHRACCASQ-UHFFFAOYSA-N
XLogP3.18
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[9-(5-chloro-1-methylbenzimidazole-2-carbonyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone with MolForge

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Related Compounds

1-[6-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-methoxyethanone
CID 110068252
1-[2-(2-methoxyacetyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(2-methyl-3H-benzimidazol-5-yl)propan-1-one
CID 133068919
1-[9-[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone
CID 133080450
1-[9-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone
CID 133068606
1-[9-(5-chloropyridine-2-carbonyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 155990156
1-[9-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone
CID 133070499
1-[9-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133068348
1-[6-[(4-chlorophenyl)methyl]-10-(cyclopentanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methoxyethanone
CID 110068653
1-[14-chloro-9-(1,3-dimethylpyrazole-4-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-2-methoxyethanone
CID 110075120
1-[2-(2-methoxyacetyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl]butan-1-one
CID 110063972
5-[3-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-oxopropyl]-1,3-dimethylbenzimidazol-2-one
CID 133071059
1-[9-(4-chloro-3-pyrrolidin-1-ylbenzoyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 133068726

Frequently Asked Questions

What is the IUPAC name of 1-[9-(5-chloro-1-methylbenzimidazole-2-carbonyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone?
The IUPAC name of 1-[9-(5-chloro-1-methylbenzimidazole-2-carbonyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone (CID 133067579) is 1-[9-(5-chloro-1-methylbenzimidazole-2-carbonyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[9-(5-chloro-1-methylbenzimidazole-2-carbonyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone?
The canonical SMILES for 1-[9-(5-chloro-1-methylbenzimidazole-2-carbonyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone is COCC(=O)N1CCCN(C)CCN(C(=O)c2nc3cc(Cl)ccc3n2C)Cc2ccccc21.
What is the InChIKey of 1-[9-(5-chloro-1-methylbenzimidazole-2-carbonyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone?
The InChIKey is DTRQUMHRACCASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O3/c1-28-11-6-12-31(23(32)17-34-3)21-8-5-4-7-18(21)16-30(14-13-28)25(33)24-27-20-15-19(26)9-10-22(20)29(24)2/h4-5,7-10,15H,6,11-14,16-17H2,1-3H3.
What are the key properties of 1-[9-(5-chloro-1-methylbenzimidazole-2-carbonyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone?
1-[9-(5-chloro-1-methylbenzimidazole-2-carbonyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone has a molecular weight of 484.00 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(5-chloro-1-methylbenzimidazole-2-carbonyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone is sourced from PubChem (CID 133067579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).