N-[(2S)-butan-2-yl]-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]quinazolin-1-yl]acetamide

C28H34N4O6 — CID 95050240

About N-[(2S)-butan-2-yl]-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]quinazolin-1-yl]acetamide

N-[(2S)-butan-2-yl]-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]quinazolin-1-yl]acetamide (PubChem CID 95050240) has the molecular formula C28H34N4O6 and a molecular weight of 522.60 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]quinazolin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-butan-2-yl]-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]quinazolin-1-yl]acetamide
• PubChem CID: 95050240
• Molecular Formula: C28H34N4O6
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.25
• IUPAC Name: N-[(2S)-butan-2-yl]-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]quinazolin-1-yl]acetamide
• SMILES: CC[C@H](C)NC(=O)Cn1c(=O)n(Cc2ccc(C(=O)N3CCCC3)cc2)c(=O)c2cc(OC)c(OC)cc21
• InChI: InChI=1S/C28H34N4O6/c1-5-18(2)29-25(33)17-31-22-15-24(38-4)23(37-3)14-21(22)27(35)32(28(31)36)16-19-8-10-20(11-9-19)26(34)30-12-6-7-13-30/h8-11,14-15,18H,5-7,12-13,16-17H2,1-4H3,(H,29,33)/t18-/m0/s1
• InChIKey: BYEOKJHCNWACNC-SFHVURJKSA-N
• XLogP: 2.38
• TPSA: 111.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]quinazolin-1-yl]acetamide?

The IUPAC name of N-[(2S)-butan-2-yl]-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]quinazolin-1-yl]acetamide (CID 95050240) is N-[(2S)-butan-2-yl]-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]quinazolin-1-yl]acetamide.

What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]quinazolin-1-yl]acetamide?

The canonical SMILES for N-[(2S)-butan-2-yl]-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]quinazolin-1-yl]acetamide is CC[C@H](C)NC(=O)Cn1c(=O)n(Cc2ccc(C(=O)N3CCCC3)cc2)c(=O)c2cc(OC)c(OC)cc21.

What is the InChIKey of N-[(2S)-butan-2-yl]-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]quinazolin-1-yl]acetamide?

The InChIKey is BYEOKJHCNWACNC-SFHVURJKSA-N. The full InChI is InChI=1S/C28H34N4O6/c1-5-18(2)29-25(33)17-31-22-15-24(38-4)23(37-3)14-21(22)27(35)32(28(31)36)16-19-8-10-20(11-9-19)26(34)30-12-6-7-13-30/h8-11,14-15,18H,5-7,12-13,16-17H2,1-4H3,(H,29,33)/t18-/m0/s1.

What are the key properties of N-[(2S)-butan-2-yl]-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]quinazolin-1-yl]acetamide?

N-[(2S)-butan-2-yl]-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]quinazolin-1-yl]acetamide has a molecular weight of 522.60 g/mol, XLogP of 2.38, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-butan-2-yl]-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]quinazolin-1-yl]acetamide is sourced from PubChem (CID 95050240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).