N-[3-[[4-hydroxy-1-[4-(2-nitrophenyl)benzoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide

C35H39N7O6 — CID 166488509

About N-[3-[[4-hydroxy-1-[4-(2-nitrophenyl)benzoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide

N-[3-[[4-hydroxy-1-[4-(2-nitrophenyl)benzoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide (PubChem CID 166488509) has the molecular formula C35H39N7O6 and a molecular weight of 653.74 g/mol. Its IUPAC name is N-[3-[[4-hydroxy-1-[4-(2-nitrophenyl)benzoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

• Compound Name: N-[3-[[4-hydroxy-1-[4-(2-nitrophenyl)benzoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide
• PubChem CID: 166488509
• Molecular Formula: C35H39N7O6
• Molecular Weight: 653.74 g/mol
• Exact Mass: 653.30
• IUPAC Name: N-[3-[[4-hydroxy-1-[4-(2-nitrophenyl)benzoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide
• SMILES: CN1CCN(CCC(=O)Nc2ccc3c(=O)n(CC4(O)CCN(C(=O)c5ccc(-c6ccccc6[N+](=O)[O-])cc5)CC4)cnc3c2)CC1
• InChI: InChI=1S/C35H39N7O6/c1-38-18-20-39(21-19-38)15-12-32(43)37-27-10-11-29-30(22-27)36-24-41(34(29)45)23-35(46)13-16-40(17-14-35)33(44)26-8-6-25(7-9-26)28-4-2-3-5-31(28)42(47)48/h2-11,22,24,46H,12-21,23H2,1H3,(H,37,43)
• InChIKey: ITXKAQVZNURKPP-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 154.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.74
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-hydroxy-1-[4-(2-nitrophenyl)benzoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide?

The IUPAC name of N-[3-[[4-hydroxy-1-[4-(2-nitrophenyl)benzoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide (CID 166488509) is N-[3-[[4-hydroxy-1-[4-(2-nitrophenyl)benzoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide.

What is the SMILES notation for N-[3-[[4-hydroxy-1-[4-(2-nitrophenyl)benzoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide?

The canonical SMILES for N-[3-[[4-hydroxy-1-[4-(2-nitrophenyl)benzoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide is CN1CCN(CCC(=O)Nc2ccc3c(=O)n(CC4(O)CCN(C(=O)c5ccc(-c6ccccc6[N+](=O)[O-])cc5)CC4)cnc3c2)CC1.

What is the InChIKey of N-[3-[[4-hydroxy-1-[4-(2-nitrophenyl)benzoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide?

The InChIKey is ITXKAQVZNURKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N7O6/c1-38-18-20-39(21-19-38)15-12-32(43)37-27-10-11-29-30(22-27)36-24-41(34(29)45)23-35(46)13-16-40(17-14-35)33(44)26-8-6-25(7-9-26)28-4-2-3-5-31(28)42(47)48/h2-11,22,24,46H,12-21,23H2,1H3,(H,37,43).

What are the key properties of N-[3-[[4-hydroxy-1-[4-(2-nitrophenyl)benzoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide?

N-[3-[[4-hydroxy-1-[4-(2-nitrophenyl)benzoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 653.74 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-hydroxy-1-[4-(2-nitrophenyl)benzoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 166488509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).