N-[6-[4-(1,6-dimethyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1-ethyl-3-methyl-2-oxobenzimidazol-5-yl]-2-hydroxyacetamide

C28H32N6O6 — CID 139907024

IUPACN-[6-[4-(1,6-dimethyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1-ethyl-3-methyl-2-oxobenzimidazol-5-yl]-2-hydroxyacetamide
SMILESCCn1c(=O)n(C)c2cc(NC(=O)CO)c(C(=O)N3CCC(n4c(=O)c5cc(C)ccc5n(C)c4=O)CC3)cc21
InChIInChI=1S/C28H32N6O6/c1-5-33-23-13-18(20(29-24(36)15-35)14-22(23)31(4)27(33)39)25(37)32-10-8-17(9-11-32)34-26(38)19-12-16(2)6-7-21(19)30(3)28(34)40/h6-7,12-14,17,35H,5,8-11,15H2,1-4H3,(H,29,36)
InChIKeyXUOXQZVODMEYQB-UHFFFAOYSA-N
MW548.60 g/mol
LogP1.09
Rot. Bonds5

About N-[6-[4-(1,6-dimethyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1-ethyl-3-methyl-2-oxobenzimidazol-5-yl]-2-hydroxyacetamide

N-[6-[4-(1,6-dimethyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1-ethyl-3-methyl-2-oxobenzimidazol-5-yl]-2-hydroxyacetamide (PubChem CID 139907024) has the molecular formula C28H32N6O6 and a molecular weight of 548.60 g/mol. Its IUPAC name is N-[6-[4-(1,6-dimethyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1-ethyl-3-methyl-2-oxobenzimidazol-5-yl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[6-[4-(1,6-dimethyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1-ethyl-3-methyl-2-oxobenzimidazol-5-yl]-2-hydroxyacetamide
PubChem CID139907024
Molecular FormulaC28H32N6O6
Molecular Weight548.60 g/mol
Exact Mass548.24
IUPAC NameN-[6-[4-(1,6-dimethyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1-ethyl-3-methyl-2-oxobenzimidazol-5-yl]-2-hydroxyacetamide
SMILESCCn1c(=O)n(C)c2cc(NC(=O)CO)c(C(=O)N3CCC(n4c(=O)c5cc(C)ccc5n(C)c4=O)CC3)cc21
InChIInChI=1S/C28H32N6O6/c1-5-33-23-13-18(20(29-24(36)15-35)14-22(23)31(4)27(33)39)25(37)32-10-8-17(9-11-32)34-26(38)19-12-16(2)6-7-21(19)30(3)28(34)40/h6-7,12-14,17,35H,5,8-11,15H2,1-4H3,(H,29,36)
InChIKeyXUOXQZVODMEYQB-UHFFFAOYSA-N
XLogP1.09
TPSA140.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.60
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[1-ethyl-6-[4-(6-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-3-methyl-2-oxobenzimidazol-5-yl]-2-hydroxyacetamide
CID 139907084
3-[1-[1,3-diethyl-2-oxo-6-(propan-2-ylamino)benzimidazole-5-carbonyl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione
CID 139906949
3-[1-[6-(dimethylamino)-1,3-diethyl-2-oxobenzimidazole-5-carbonyl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione
CID 139906932
N-[6-[4-(6-chloro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1,3-diethyl-2-oxobenzimidazol-5-yl]-2-(dimethylamino)acetamide
CID 139907085
acetamido 2-[6-[4-(6-chloro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1,3-diethyl-2-oxobenzimidazol-5-yl]acetate
CID 139907050
3-[1-(1,3-diethyl-2-oxoimidazo[4,5-g]isoquinolin-5-yl)piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione
CID 139800928
3-[1-[8-(cyclohexylamino)-1,3-diethyl-2-oxoimidazo[4,5-g]phthalazin-5-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione
CID 139800961
3-[1-(6,7-diethoxyquinazolin-4-yl)piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione
CID 22923353
3-[1-[1,3-dibutyl-2-oxo-8-(propylamino)imidazo[4,5-g]phthalazin-5-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione
CID 139800871
3-[1-[5-chloro-1,3-bis(2-methylpropyl)-2-oxoimidazo[4,5-g]phthalazin-8-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione
CID 139800862
2-[1,7-dimethyl-2,4-dioxo-5-(piperidine-1-carbonyl)pyrido[2,3-d]pyrimidin-3-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 25287373
1-butyl-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methylquinazoline-2,4-dione
CID 22923409

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(1,6-dimethyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1-ethyl-3-methyl-2-oxobenzimidazol-5-yl]-2-hydroxyacetamide?
The IUPAC name of N-[6-[4-(1,6-dimethyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1-ethyl-3-methyl-2-oxobenzimidazol-5-yl]-2-hydroxyacetamide (CID 139907024) is N-[6-[4-(1,6-dimethyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1-ethyl-3-methyl-2-oxobenzimidazol-5-yl]-2-hydroxyacetamide.
What is the SMILES notation for N-[6-[4-(1,6-dimethyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1-ethyl-3-methyl-2-oxobenzimidazol-5-yl]-2-hydroxyacetamide?
The canonical SMILES for N-[6-[4-(1,6-dimethyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1-ethyl-3-methyl-2-oxobenzimidazol-5-yl]-2-hydroxyacetamide is CCn1c(=O)n(C)c2cc(NC(=O)CO)c(C(=O)N3CCC(n4c(=O)c5cc(C)ccc5n(C)c4=O)CC3)cc21.
What is the InChIKey of N-[6-[4-(1,6-dimethyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1-ethyl-3-methyl-2-oxobenzimidazol-5-yl]-2-hydroxyacetamide?
The InChIKey is XUOXQZVODMEYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O6/c1-5-33-23-13-18(20(29-24(36)15-35)14-22(23)31(4)27(33)39)25(37)32-10-8-17(9-11-32)34-26(38)19-12-16(2)6-7-21(19)30(3)28(34)40/h6-7,12-14,17,35H,5,8-11,15H2,1-4H3,(H,29,36).
What are the key properties of N-[6-[4-(1,6-dimethyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1-ethyl-3-methyl-2-oxobenzimidazol-5-yl]-2-hydroxyacetamide?
N-[6-[4-(1,6-dimethyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1-ethyl-3-methyl-2-oxobenzimidazol-5-yl]-2-hydroxyacetamide has a molecular weight of 548.60 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(1,6-dimethyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1-ethyl-3-methyl-2-oxobenzimidazol-5-yl]-2-hydroxyacetamide is sourced from PubChem (CID 139907024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).