N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(3-methylperoxysulfanylbenzoyl)amino]piperidine-1-carboxamide

C29H35N5O6S — CID 130243556

About N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(3-methylperoxysulfanylbenzoyl)amino]piperidine-1-carboxamide

N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(3-methylperoxysulfanylbenzoyl)amino]piperidine-1-carboxamide (PubChem CID 130243556) has the molecular formula C29H35N5O6S and a molecular weight of 581.70 g/mol. Its IUPAC name is N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(3-methylperoxysulfanylbenzoyl)amino]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(3-methylperoxysulfanylbenzoyl)amino]piperidine-1-carboxamide
• PubChem CID: 130243556
• Molecular Formula: C29H35N5O6S
• Molecular Weight: 581.70 g/mol
• Exact Mass: 581.23
• IUPAC Name: N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(3-methylperoxysulfanylbenzoyl)amino]piperidine-1-carboxamide
• SMILES: COOSc1cccc(C(=O)NC2CCCN(C(=O)Nc3ccc4c(c3)c(=O)n(CC3CC3)c(=O)n4C(C)C)C2)c1
• InChI: InChI=1S/C29H35N5O6S/c1-18(2)34-25-12-11-21(15-24(25)27(36)33(29(34)38)16-19-9-10-19)31-28(37)32-13-5-7-22(17-32)30-26(35)20-6-4-8-23(14-20)41-40-39-3/h4,6,8,11-12,14-15,18-19,22H,5,7,9-10,13,16-17H2,1-3H3,(H,30,35)(H,31,37)
• InChIKey: PDLOKSFLJVKHNL-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 123.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.70
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(3-methylperoxysulfanylbenzoyl)amino]piperidine-1-carboxamide?

The IUPAC name of N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(3-methylperoxysulfanylbenzoyl)amino]piperidine-1-carboxamide (CID 130243556) is N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(3-methylperoxysulfanylbenzoyl)amino]piperidine-1-carboxamide.

What is the SMILES notation for N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(3-methylperoxysulfanylbenzoyl)amino]piperidine-1-carboxamide?

The canonical SMILES for N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(3-methylperoxysulfanylbenzoyl)amino]piperidine-1-carboxamide is COOSc1cccc(C(=O)NC2CCCN(C(=O)Nc3ccc4c(c3)c(=O)n(CC3CC3)c(=O)n4C(C)C)C2)c1.

What is the InChIKey of N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(3-methylperoxysulfanylbenzoyl)amino]piperidine-1-carboxamide?

The InChIKey is PDLOKSFLJVKHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O6S/c1-18(2)34-25-12-11-21(15-24(25)27(36)33(29(34)38)16-19-9-10-19)31-28(37)32-13-5-7-22(17-32)30-26(35)20-6-4-8-23(14-20)41-40-39-3/h4,6,8,11-12,14-15,18-19,22H,5,7,9-10,13,16-17H2,1-3H3,(H,30,35)(H,31,37).

What are the key properties of N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(3-methylperoxysulfanylbenzoyl)amino]piperidine-1-carboxamide?

N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(3-methylperoxysulfanylbenzoyl)amino]piperidine-1-carboxamide has a molecular weight of 581.70 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(3-methylperoxysulfanylbenzoyl)amino]piperidine-1-carboxamide is sourced from PubChem (CID 130243556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).