N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxamide

C41H47N7O2 — CID 69420207

About N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxamide

N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxamide (PubChem CID 69420207) has the molecular formula C41H47N7O2 and a molecular weight of 669.87 g/mol. Its IUPAC name is N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxamide.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxamide
• PubChem CID: 69420207
• Molecular Formula: C41H47N7O2
• Molecular Weight: 669.87 g/mol
• Exact Mass: 669.38
• IUPAC Name: N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxamide
• SMILES: CN(C)CC(C)(C)CNC(=O)c1ccc2c(c1)CN(c1ccccc1)C(c1ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc1)=N2
• InChI: InChI=1S/C41H47N7O2/c1-41(2,28-45(3)4)27-42-39(49)31-18-19-35-32(24-31)26-47(33-10-6-5-7-11-33)38(43-35)30-16-14-29(15-17-30)25-46-22-20-34(21-23-46)48-37-13-9-8-12-36(37)44-40(48)50/h5-19,24,34H,20-23,25-28H2,1-4H3,(H,42,49)(H,44,50)
• InChIKey: VZCGLIJYDLQSDW-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 88.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.87
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxamide?

The IUPAC name of N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxamide (CID 69420207) is N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxamide.

What is the SMILES notation for N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxamide?

The canonical SMILES for N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxamide is CN(C)CC(C)(C)CNC(=O)c1ccc2c(c1)CN(c1ccccc1)C(c1ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc1)=N2.

What is the InChIKey of N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxamide?

The InChIKey is VZCGLIJYDLQSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N7O2/c1-41(2,28-45(3)4)27-42-39(49)31-18-19-35-32(24-31)26-47(33-10-6-5-7-11-33)38(43-35)30-16-14-29(15-17-30)25-46-22-20-34(21-23-46)48-37-13-9-8-12-36(37)44-40(48)50/h5-19,24,34H,20-23,25-28H2,1-4H3,(H,42,49)(H,44,50).

What are the key properties of N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxamide?

N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxamide has a molecular weight of 669.87 g/mol, XLogP of 6.58, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxamide is sourced from PubChem (CID 69420207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).