5-[2-acetyl-6-[(2-ethoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-1,3-diethylbenzimidazol-2-one

C35H43N5O4 — CID 133070634

IUPAC5-[2-acetyl-6-[(2-ethoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-1,3-diethylbenzimidazol-2-one
SMILESCCOc1ccccc1CN1CCCN(C(C)=O)c2ccccc2CN(C(=O)c2ccc3c(c2)n(CC)c(=O)n3CC)CC1
InChIInChI=1S/C35H43N5O4/c1-5-38-31-18-17-27(23-32(31)39(6-2)35(38)43)34(42)37-22-21-36(24-29-14-9-11-16-33(29)44-7-3)19-12-20-40(26(4)41)30-15-10-8-13-28(30)25-37/h8-11,13-18,23H,5-7,12,19-22,24-25H2,1-4H3
InChIKeyKKUJNUDLYCSOIF-UHFFFAOYSA-N
MW597.76 g/mol
LogP5.14
Rot. Bonds7

About 5-[2-acetyl-6-[(2-ethoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-1,3-diethylbenzimidazol-2-one

5-[2-acetyl-6-[(2-ethoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-1,3-diethylbenzimidazol-2-one (PubChem CID 133070634) has the molecular formula C35H43N5O4 and a molecular weight of 597.76 g/mol. Its IUPAC name is 5-[2-acetyl-6-[(2-ethoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-1,3-diethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[2-acetyl-6-[(2-ethoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-1,3-diethylbenzimidazol-2-one
PubChem CID133070634
Molecular FormulaC35H43N5O4
Molecular Weight597.76 g/mol
Exact Mass597.33
IUPAC Name5-[2-acetyl-6-[(2-ethoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-1,3-diethylbenzimidazol-2-one
SMILESCCOc1ccccc1CN1CCCN(C(C)=O)c2ccccc2CN(C(=O)c2ccc3c(c2)n(CC)c(=O)n3CC)CC1
InChIInChI=1S/C35H43N5O4/c1-5-38-31-18-17-27(23-32(31)39(6-2)35(38)43)34(42)37-22-21-36(24-29-14-9-11-16-33(29)44-7-3)19-12-20-40(26(4)41)30-15-10-8-13-28(30)25-37/h8-11,13-18,23H,5-7,12,19-22,24-25H2,1-4H3
InChIKeyKKUJNUDLYCSOIF-UHFFFAOYSA-N
XLogP5.14
TPSA80.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.76
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[2-acetyl-6-[(2-ethoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-1,3-diethylbenzimidazol-2-one with MolForge

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Related Compounds

1-[6-[(2-ethoxyphenyl)methyl]-9-[(2S)-piperidine-2-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133067083
1-[2-[2-acetyl-6-[(2-ethoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]acetyl]piperidine-4-carboxamide
CID 133065946
[9-[(2-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-(3-methoxyphenyl)methanone
CID 110065038
1-[11-(3-ethoxybenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 110063792
1-[6-benzyl-14-chloro-9-(4-ethoxy-3-pyrrolidin-1-ylbenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone
CID 133070024
1-[9-[3-[2-(dimethylamino)ethoxy]benzoyl]-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133068719
1-[10-[3-(3-pyrrolidin-1-ylpropoxy)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone
CID 110063770
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-[11-(1,3-benzodioxole-5-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 133073560
1-[6-[(3-methoxyphenyl)methyl]-9-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133080378
1-[6-benzyl-13-chloro-9-(4-methyl-3-piperidin-1-ylbenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone
CID 133072768
1-[3-(azepan-1-ylmethyl)-4-ethoxyphenyl]ethanone
CID 60644688

Frequently Asked Questions

What is the IUPAC name of 5-[2-acetyl-6-[(2-ethoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-1,3-diethylbenzimidazol-2-one?
The IUPAC name of 5-[2-acetyl-6-[(2-ethoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-1,3-diethylbenzimidazol-2-one (CID 133070634) is 5-[2-acetyl-6-[(2-ethoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-1,3-diethylbenzimidazol-2-one.
What is the SMILES notation for 5-[2-acetyl-6-[(2-ethoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-1,3-diethylbenzimidazol-2-one?
The canonical SMILES for 5-[2-acetyl-6-[(2-ethoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-1,3-diethylbenzimidazol-2-one is CCOc1ccccc1CN1CCCN(C(C)=O)c2ccccc2CN(C(=O)c2ccc3c(c2)n(CC)c(=O)n3CC)CC1.
What is the InChIKey of 5-[2-acetyl-6-[(2-ethoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-1,3-diethylbenzimidazol-2-one?
The InChIKey is KKUJNUDLYCSOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O4/c1-5-38-31-18-17-27(23-32(31)39(6-2)35(38)43)34(42)37-22-21-36(24-29-14-9-11-16-33(29)44-7-3)19-12-20-40(26(4)41)30-15-10-8-13-28(30)25-37/h8-11,13-18,23H,5-7,12,19-22,24-25H2,1-4H3.
What are the key properties of 5-[2-acetyl-6-[(2-ethoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-1,3-diethylbenzimidazol-2-one?
5-[2-acetyl-6-[(2-ethoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-1,3-diethylbenzimidazol-2-one has a molecular weight of 597.76 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-acetyl-6-[(2-ethoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-1,3-diethylbenzimidazol-2-one is sourced from PubChem (CID 133070634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).