3-[(4-acetylcyclohexyl)methyl]-5-methoxy-1-methylbenzimidazol-2-one;1-[4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexyl]-3-pyridin-4-ylpropane-1,3-dione

C42H51N5O7 — CID 162266018

IUPAC3-[(4-acetylcyclohexyl)methyl]-5-methoxy-1-methylbenzimidazol-2-one;1-[4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexyl]-3-pyridin-4-ylpropane-1,3-dione
SMILESCOc1ccc2c(c1)n(CC1CCC(C(=O)CC(=O)c3ccncc3)CC1)c(=O)n2C.COc1ccc2c(c1)n(CC1CCC(C(C)=O)CC1)c(=O)n2C
InChIInChI=1S/C24H27N3O4.C18H24N2O3/c1-26-20-8-7-19(31-2)13-21(20)27(24(26)30)15-16-3-5-17(6-4-16)22(28)14-23(29)18-9-11-25-12-10-18;1-12(21)14-6-4-13(5-7-14)11-20-17-10-15(23-3)8-9-16(17)19(2)18(20)22/h7-13,16-17H,3-6,14-15H2,1-2H3;8-10,13-14H,4-7,11H2,1-3H3
InChIKeyZZXIOWUHNKSLCJ-UHFFFAOYSA-N
MW737.90 g/mol
LogP6.14
Rot. Bonds11

About 3-[(4-acetylcyclohexyl)methyl]-5-methoxy-1-methylbenzimidazol-2-one;1-[4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexyl]-3-pyridin-4-ylpropane-1,3-dione

3-[(4-acetylcyclohexyl)methyl]-5-methoxy-1-methylbenzimidazol-2-one;1-[4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexyl]-3-pyridin-4-ylpropane-1,3-dione (PubChem CID 162266018) has the molecular formula C42H51N5O7 and a molecular weight of 737.90 g/mol. Its IUPAC name is 3-[(4-acetylcyclohexyl)methyl]-5-methoxy-1-methylbenzimidazol-2-one;1-[4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexyl]-3-pyridin-4-ylpropane-1,3-dione.

Molecular Properties

Compound Name3-[(4-acetylcyclohexyl)methyl]-5-methoxy-1-methylbenzimidazol-2-one;1-[4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexyl]-3-pyridin-4-ylpropane-1,3-dione
PubChem CID162266018
Molecular FormulaC42H51N5O7
Molecular Weight737.90 g/mol
Exact Mass737.38
IUPAC Name3-[(4-acetylcyclohexyl)methyl]-5-methoxy-1-methylbenzimidazol-2-one;1-[4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexyl]-3-pyridin-4-ylpropane-1,3-dione
SMILESCOc1ccc2c(c1)n(CC1CCC(C(=O)CC(=O)c3ccncc3)CC1)c(=O)n2C.COc1ccc2c(c1)n(CC1CCC(C(C)=O)CC1)c(=O)n2C
InChIInChI=1S/C24H27N3O4.C18H24N2O3/c1-26-20-8-7-19(31-2)13-21(20)27(24(26)30)15-16-3-5-17(6-4-16)22(28)14-23(29)18-9-11-25-12-10-18;1-12(21)14-6-4-13(5-7-14)11-20-17-10-15(23-3)8-9-16(17)19(2)18(20)22/h7-13,16-17H,3-6,14-15H2,1-2H3;8-10,13-14H,4-7,11H2,1-3H3
InChIKeyZZXIOWUHNKSLCJ-UHFFFAOYSA-N
XLogP6.14
TPSA136.42 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500737.90
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[4-[5-methoxy-2-(trifluoromethyl)-1,3-dihydrobenzimidazol-2-yl]phenyl]pyridine-4-carboxamide
CID 69330012
3-[[4-[4-(6-Fluoro-3-pyridinyl)piperazine-1-carbonyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one
CID 123398303
3-[[4-[5-(3-Fluoro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one
CID 123783836
3-[[4-[4-(2-Fluoro-4-pyridinyl)piperazine-1-carbonyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one
CID 123974598
3-[(2R)-2-ethyl-5-[5-(3-fluoro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]pentyl]-5-methoxy-1-methylbenzimidazol-2-one
CID 144453766
6-Fluoro-5-(2-methoxyethoxy)-1-methyl-3-[[4-(2-pyridin-4-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one
CID 159920937
5-(Difluoromethoxy)-1-methyl-3-[[4-(2-pyridin-4-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one
CID 160203238
6-Fluoro-5-methoxy-1-methyl-3-[[4-(2-pyridin-3-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one
CID 158548292
6-Fluoro-5-(2-methoxyethoxy)-1-methyl-3-[[4-(2-pyridin-3-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one
CID 159242707
6-Fluoro-5-methoxy-1-methyl-3-[[4-(2-pyridin-4-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one
CID 160798160
6-Fluoro-5-methoxy-1-methyl-3-[[4-(2-pyridin-2-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one
CID 161617179
3-[1-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 46126533

Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetylcyclohexyl)methyl]-5-methoxy-1-methylbenzimidazol-2-one;1-[4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexyl]-3-pyridin-4-ylpropane-1,3-dione?
The IUPAC name of 3-[(4-acetylcyclohexyl)methyl]-5-methoxy-1-methylbenzimidazol-2-one;1-[4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexyl]-3-pyridin-4-ylpropane-1,3-dione (CID 162266018) is 3-[(4-acetylcyclohexyl)methyl]-5-methoxy-1-methylbenzimidazol-2-one;1-[4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexyl]-3-pyridin-4-ylpropane-1,3-dione.
What is the SMILES notation for 3-[(4-acetylcyclohexyl)methyl]-5-methoxy-1-methylbenzimidazol-2-one;1-[4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexyl]-3-pyridin-4-ylpropane-1,3-dione?
The canonical SMILES for 3-[(4-acetylcyclohexyl)methyl]-5-methoxy-1-methylbenzimidazol-2-one;1-[4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexyl]-3-pyridin-4-ylpropane-1,3-dione is COc1ccc2c(c1)n(CC1CCC(C(=O)CC(=O)c3ccncc3)CC1)c(=O)n2C.COc1ccc2c(c1)n(CC1CCC(C(C)=O)CC1)c(=O)n2C.
What is the InChIKey of 3-[(4-acetylcyclohexyl)methyl]-5-methoxy-1-methylbenzimidazol-2-one;1-[4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexyl]-3-pyridin-4-ylpropane-1,3-dione?
The InChIKey is ZZXIOWUHNKSLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4.C18H24N2O3/c1-26-20-8-7-19(31-2)13-21(20)27(24(26)30)15-16-3-5-17(6-4-16)22(28)14-23(29)18-9-11-25-12-10-18;1-12(21)14-6-4-13(5-7-14)11-20-17-10-15(23-3)8-9-16(17)19(2)18(20)22/h7-13,16-17H,3-6,14-15H2,1-2H3;8-10,13-14H,4-7,11H2,1-3H3.
What are the key properties of 3-[(4-acetylcyclohexyl)methyl]-5-methoxy-1-methylbenzimidazol-2-one;1-[4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexyl]-3-pyridin-4-ylpropane-1,3-dione?
3-[(4-acetylcyclohexyl)methyl]-5-methoxy-1-methylbenzimidazol-2-one;1-[4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexyl]-3-pyridin-4-ylpropane-1,3-dione has a molecular weight of 737.90 g/mol, XLogP of 6.14, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-acetylcyclohexyl)methyl]-5-methoxy-1-methylbenzimidazol-2-one;1-[4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexyl]-3-pyridin-4-ylpropane-1,3-dione is sourced from PubChem (CID 162266018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).