acetamido 2-[6-[4-(6-chloro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1,3-diethyl-2-oxobenzimidazol-5-yl]acetate

C30H33ClN6O7 — CID 139907050

About acetamido 2-[6-[4-(6-chloro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1,3-diethyl-2-oxobenzimidazol-5-yl]acetate

acetamido 2-[6-[4-(6-chloro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1,3-diethyl-2-oxobenzimidazol-5-yl]acetate (PubChem CID 139907050) has the molecular formula C30H33ClN6O7 and a molecular weight of 625.08 g/mol. Its IUPAC name is acetamido 2-[6-[4-(6-chloro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1,3-diethyl-2-oxobenzimidazol-5-yl]acetate.

Molecular Properties

• Compound Name: acetamido 2-[6-[4-(6-chloro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1,3-diethyl-2-oxobenzimidazol-5-yl]acetate
• PubChem CID: 139907050
• Molecular Formula: C30H33ClN6O7
• Molecular Weight: 625.08 g/mol
• Exact Mass: 624.21
• IUPAC Name: acetamido 2-[6-[4-(6-chloro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1,3-diethyl-2-oxobenzimidazol-5-yl]acetate
• SMILES: CCn1c(=O)n(CC)c2cc(C(=O)N3CCC(n4c(=O)c5cc(Cl)ccc5n(C)c4=O)CC3)c(CC(=O)ONC(C)=O)cc21
• InChI: InChI=1S/C30H33ClN6O7/c1-5-35-24-13-18(14-26(39)44-32-17(3)38)21(16-25(24)36(6-2)30(35)43)27(40)34-11-9-20(10-12-34)37-28(41)22-15-19(31)7-8-23(22)33(4)29(37)42/h7-8,13,15-16,20H,5-6,9-12,14H2,1-4H3,(H,32,38)
• InChIKey: ABQWLNKTVNJFGM-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 146.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.08
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetamido 2-[6-[4-(6-chloro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1,3-diethyl-2-oxobenzimidazol-5-yl]acetate?

The IUPAC name of 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) is acetamido 2-[6-[4-(6-chloro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1,3-diethyl-2-oxobenzimidazol-5-yl]acetate.

What is the SMILES notation for acetamido 2-[6-[4-(6-chloro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1,3-diethyl-2-oxobenzimidazol-5-yl]acetate?

The canonical SMILES for acetamido 2-[6-[4-(6-chloro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1,3-diethyl-2-oxobenzimidazol-5-yl]acetate is CCn1c(=O)n(CC)c2cc(C(=O)N3CCC(n4c(=O)c5cc(Cl)ccc5n(C)c4=O)CC3)c(CC(=O)ONC(C)=O)cc21.

What is the InChIKey of acetamido 2-[6-[4-(6-chloro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1,3-diethyl-2-oxobenzimidazol-5-yl]acetate?

The InChIKey is ABQWLNKTVNJFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN6O7/c1-5-35-24-13-18(14-26(39)44-32-17(3)38)21(16-25(24)36(6-2)30(35)43)27(40)34-11-9-20(10-12-34)37-28(41)22-15-19(31)7-8-23(22)33(4)29(37)42/h7-8,13,15-16,20H,5-6,9-12,14H2,1-4H3,(H,32,38).

What are the key properties of acetamido 2-[6-[4-(6-chloro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1,3-diethyl-2-oxobenzimidazol-5-yl]acetate?

acetamido 2-[6-[4-(6-chloro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1,3-diethyl-2-oxobenzimidazol-5-yl]acetate has a molecular weight of 625.08 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for acetamido 2-[6-[4-(6-chloro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1,3-diethyl-2-oxobenzimidazol-5-yl]acetate is sourced from PubChem (CID 139907050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).