N-butan-2-yl-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide

C29H42N4O6 — CID 75550020

About N-butan-2-yl-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide

N-butan-2-yl-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide (PubChem CID 75550020) has the molecular formula C29H42N4O6 and a molecular weight of 542.68 g/mol. Its IUPAC name is N-butan-2-yl-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-butan-2-yl-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide
• PubChem CID: 75550020
• Molecular Formula: C29H42N4O6
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.31
• IUPAC Name: N-butan-2-yl-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide
• SMILES: CCC(C)NC(=O)CN1C(=O)N(Cc2ccc(C(=O)N3CCCCC3)cc2)C(=O)C2CC(OC)C(OC)CC21
• InChI: InChI=1S/C29H42N4O6/c1-5-19(2)30-26(34)18-32-23-16-25(39-4)24(38-3)15-22(23)28(36)33(29(32)37)17-20-9-11-21(12-10-20)27(35)31-13-7-6-8-14-31/h9-12,19,22-25H,5-8,13-18H2,1-4H3,(H,30,34)
• InChIKey: SLGFOBVWZLWACB-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide?

The IUPAC name of N-butan-2-yl-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide (CID 75550020) is N-butan-2-yl-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide.

What is the SMILES notation for N-butan-2-yl-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide?

The canonical SMILES for N-butan-2-yl-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide is CCC(C)NC(=O)CN1C(=O)N(Cc2ccc(C(=O)N3CCCCC3)cc2)C(=O)C2CC(OC)C(OC)CC21.

What is the InChIKey of N-butan-2-yl-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide?

The InChIKey is SLGFOBVWZLWACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O6/c1-5-19(2)30-26(34)18-32-23-16-25(39-4)24(38-3)15-22(23)28(36)33(29(32)37)17-20-9-11-21(12-10-20)27(35)31-13-7-6-8-14-31/h9-12,19,22-25H,5-8,13-18H2,1-4H3,(H,30,34).

What are the key properties of N-butan-2-yl-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide?

N-butan-2-yl-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide has a molecular weight of 542.68 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide is sourced from PubChem (CID 75550020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).