N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(3E,5E)-6-(hydroxymethyl)-2-oxoocta-3,5,7-trienyl]piperidine-1-carboxamide

C30H37FN4O5 — CID 159410903

About N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(3E,5E)-6-(hydroxymethyl)-2-oxoocta-3,5,7-trienyl]piperidine-1-carboxamide

N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(3E,5E)-6-(hydroxymethyl)-2-oxoocta-3,5,7-trienyl]piperidine-1-carboxamide (PubChem CID 159410903) has the molecular formula C30H37FN4O5 and a molecular weight of 552.65 g/mol. Its IUPAC name is N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(3E,5E)-6-(hydroxymethyl)-2-oxoocta-3,5,7-trienyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(3E,5E)-6-(hydroxymethyl)-2-oxoocta-3,5,7-trienyl]piperidine-1-carboxamide
• PubChem CID: 159410903
• Molecular Formula: C30H37FN4O5
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.27
• IUPAC Name: N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(3E,5E)-6-(hydroxymethyl)-2-oxoocta-3,5,7-trienyl]piperidine-1-carboxamide
• SMILES: C=C/C(=C\C=C\C(=O)CC1CCCN(C(=O)Nc2cc3c(=O)n(CC4CC4)c(=O)n(C(C)C)c3cc2F)C1)CO
• InChI: InChI=1S/C30H37FN4O5/c1-4-20(18-36)7-5-9-23(37)13-22-8-6-12-33(16-22)29(39)32-26-14-24-27(15-25(26)31)35(19(2)3)30(40)34(28(24)38)17-21-10-11-21/h4-5,7,9,14-15,19,21-22,36H,1,6,8,10-13,16-18H2,2-3H3,(H,32,39)/b9-5+,20-7+
• InChIKey: LOOIMBMHDWDKKF-FZYLNTISSA-N
• XLogP: 4.16
• TPSA: 113.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(3E,5E)-6-(hydroxymethyl)-2-oxoocta-3,5,7-trienyl]piperidine-1-carboxamide?

The IUPAC name of N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(3E,5E)-6-(hydroxymethyl)-2-oxoocta-3,5,7-trienyl]piperidine-1-carboxamide (CID 159410903) is N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(3E,5E)-6-(hydroxymethyl)-2-oxoocta-3,5,7-trienyl]piperidine-1-carboxamide.

What is the SMILES notation for N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(3E,5E)-6-(hydroxymethyl)-2-oxoocta-3,5,7-trienyl]piperidine-1-carboxamide?

The canonical SMILES for N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(3E,5E)-6-(hydroxymethyl)-2-oxoocta-3,5,7-trienyl]piperidine-1-carboxamide is C=C/C(=C\C=C\C(=O)CC1CCCN(C(=O)Nc2cc3c(=O)n(CC4CC4)c(=O)n(C(C)C)c3cc2F)C1)CO.

What is the InChIKey of N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(3E,5E)-6-(hydroxymethyl)-2-oxoocta-3,5,7-trienyl]piperidine-1-carboxamide?

The InChIKey is LOOIMBMHDWDKKF-FZYLNTISSA-N. The full InChI is InChI=1S/C30H37FN4O5/c1-4-20(18-36)7-5-9-23(37)13-22-8-6-12-33(16-22)29(39)32-26-14-24-27(15-25(26)31)35(19(2)3)30(40)34(28(24)38)17-21-10-11-21/h4-5,7,9,14-15,19,21-22,36H,1,6,8,10-13,16-18H2,2-3H3,(H,32,39)/b9-5+,20-7+.

What are the key properties of N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(3E,5E)-6-(hydroxymethyl)-2-oxoocta-3,5,7-trienyl]piperidine-1-carboxamide?

N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(3E,5E)-6-(hydroxymethyl)-2-oxoocta-3,5,7-trienyl]piperidine-1-carboxamide has a molecular weight of 552.65 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(3E,5E)-6-(hydroxymethyl)-2-oxoocta-3,5,7-trienyl]piperidine-1-carboxamide is sourced from PubChem (CID 159410903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).