3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-N,N-diethyl-2-oxo-1,4-dihydroquinazoline-7-carboxamide

C29H33Br2N5O4 — CID 69308540

About 3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-N,N-diethyl-2-oxo-1,4-dihydroquinazoline-7-carboxamide

3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-N,N-diethyl-2-oxo-1,4-dihydroquinazoline-7-carboxamide (PubChem CID 69308540) has the molecular formula C29H33Br2N5O4 and a molecular weight of 675.42 g/mol. Its IUPAC name is 3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-N,N-diethyl-2-oxo-1,4-dihydroquinazoline-7-carboxamide.

Molecular Properties

• Compound Name: 3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-N,N-diethyl-2-oxo-1,4-dihydroquinazoline-7-carboxamide
• PubChem CID: 69308540
• Molecular Formula: C29H33Br2N5O4
• Molecular Weight: 675.42 g/mol
• Exact Mass: 673.09
• IUPAC Name: 3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-N,N-diethyl-2-oxo-1,4-dihydroquinazoline-7-carboxamide
• SMILES: CCN(CC)C(=O)c1ccc2c(c1)NC(=O)N(C1CCN(C(=O)C3CC3C(=O)c3cc(Br)c(N)c(Br)c3)CC1)C2
• InChI: InChI=1S/C29H33Br2N5O4/c1-3-34(4-2)27(38)16-5-6-17-15-36(29(40)33-24(17)13-16)19-7-9-35(10-8-19)28(39)21-14-20(21)26(37)18-11-22(30)25(32)23(31)12-18/h5-6,11-13,19-21H,3-4,7-10,14-15,32H2,1-2H3,(H,33,40)
• InChIKey: SEKOHRSMEOMYFS-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 116.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.42
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-N,N-diethyl-2-oxo-1,4-dihydroquinazoline-7-carboxamide?

The IUPAC name of 3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-N,N-diethyl-2-oxo-1,4-dihydroquinazoline-7-carboxamide (CID 69308540) is 3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-N,N-diethyl-2-oxo-1,4-dihydroquinazoline-7-carboxamide.

What is the SMILES notation for 3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-N,N-diethyl-2-oxo-1,4-dihydroquinazoline-7-carboxamide?

The canonical SMILES for 3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-N,N-diethyl-2-oxo-1,4-dihydroquinazoline-7-carboxamide is CCN(CC)C(=O)c1ccc2c(c1)NC(=O)N(C1CCN(C(=O)C3CC3C(=O)c3cc(Br)c(N)c(Br)c3)CC1)C2.

What is the InChIKey of 3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-N,N-diethyl-2-oxo-1,4-dihydroquinazoline-7-carboxamide?

The InChIKey is SEKOHRSMEOMYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Br2N5O4/c1-3-34(4-2)27(38)16-5-6-17-15-36(29(40)33-24(17)13-16)19-7-9-35(10-8-19)28(39)21-14-20(21)26(37)18-11-22(30)25(32)23(31)12-18/h5-6,11-13,19-21H,3-4,7-10,14-15,32H2,1-2H3,(H,33,40).

What are the key properties of 3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-N,N-diethyl-2-oxo-1,4-dihydroquinazoline-7-carboxamide?

3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-N,N-diethyl-2-oxo-1,4-dihydroquinazoline-7-carboxamide has a molecular weight of 675.42 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-N,N-diethyl-2-oxo-1,4-dihydroquinazoline-7-carboxamide is sourced from PubChem (CID 69308540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).