6-[4-(dimethylamino)-4-(3-hydroxyphenyl)piperidin-1-yl]-2-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethyl-4-oxoquinazoline-7-carboxamide

C34H49N7O3 — CID 152667935

About 6-[4-(dimethylamino)-4-(3-hydroxyphenyl)piperidin-1-yl]-2-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethyl-4-oxoquinazoline-7-carboxamide

6-[4-(dimethylamino)-4-(3-hydroxyphenyl)piperidin-1-yl]-2-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethyl-4-oxoquinazoline-7-carboxamide (PubChem CID 152667935) has the molecular formula C34H49N7O3 and a molecular weight of 603.81 g/mol. Its IUPAC name is 6-[4-(dimethylamino)-4-(3-hydroxyphenyl)piperidin-1-yl]-2-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethyl-4-oxoquinazoline-7-carboxamide.

Molecular Properties

• Compound Name: 6-[4-(dimethylamino)-4-(3-hydroxyphenyl)piperidin-1-yl]-2-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethyl-4-oxoquinazoline-7-carboxamide
• PubChem CID: 152667935
• Molecular Formula: C34H49N7O3
• Molecular Weight: 603.81 g/mol
• Exact Mass: 603.39
• IUPAC Name: 6-[4-(dimethylamino)-4-(3-hydroxyphenyl)piperidin-1-yl]-2-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethyl-4-oxoquinazoline-7-carboxamide
• SMILES: CCCC(c1nc2cc(C(N)=O)c(N3CCC(c4cccc(O)c4)(N(C)C)CC3)cc2c(=O)n1CC)N1C[C@@H](C)N[C@@H](C)C1
• InChI: InChI=1S/C34H49N7O3/c1-7-10-29(40-20-22(3)36-23(4)21-40)32-37-28-18-27(31(35)43)30(19-26(28)33(44)41(32)8-2)39-15-13-34(14-16-39,38(5)6)24-11-9-12-25(42)17-24/h9,11-12,17-19,22-23,29,36,42H,7-8,10,13-16,20-21H2,1-6H3,(H2,35,43)/t22-,23+,29?
• InChIKey: ZKXJGIUATUEHES-QBDSHZSTSA-N
• XLogP: 3.80
• TPSA: 119.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.81
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[4-(dimethylamino)-4-(3-hydroxyphenyl)piperidin-1-yl]-2-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethyl-4-oxoquinazoline-7-carboxamide?

The IUPAC name of 6-[4-(dimethylamino)-4-(3-hydroxyphenyl)piperidin-1-yl]-2-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethyl-4-oxoquinazoline-7-carboxamide (CID 152667935) is 6-[4-(dimethylamino)-4-(3-hydroxyphenyl)piperidin-1-yl]-2-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethyl-4-oxoquinazoline-7-carboxamide.

What is the SMILES notation for 6-[4-(dimethylamino)-4-(3-hydroxyphenyl)piperidin-1-yl]-2-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethyl-4-oxoquinazoline-7-carboxamide?

The canonical SMILES for 6-[4-(dimethylamino)-4-(3-hydroxyphenyl)piperidin-1-yl]-2-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethyl-4-oxoquinazoline-7-carboxamide is CCCC(c1nc2cc(C(N)=O)c(N3CCC(c4cccc(O)c4)(N(C)C)CC3)cc2c(=O)n1CC)N1C[C@@H](C)N[C@@H](C)C1.

What is the InChIKey of 6-[4-(dimethylamino)-4-(3-hydroxyphenyl)piperidin-1-yl]-2-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethyl-4-oxoquinazoline-7-carboxamide?

The InChIKey is ZKXJGIUATUEHES-QBDSHZSTSA-N. The full InChI is InChI=1S/C34H49N7O3/c1-7-10-29(40-20-22(3)36-23(4)21-40)32-37-28-18-27(31(35)43)30(19-26(28)33(44)41(32)8-2)39-15-13-34(14-16-39,38(5)6)24-11-9-12-25(42)17-24/h9,11-12,17-19,22-23,29,36,42H,7-8,10,13-16,20-21H2,1-6H3,(H2,35,43)/t22-,23+,29?.

What are the key properties of 6-[4-(dimethylamino)-4-(3-hydroxyphenyl)piperidin-1-yl]-2-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethyl-4-oxoquinazoline-7-carboxamide?

6-[4-(dimethylamino)-4-(3-hydroxyphenyl)piperidin-1-yl]-2-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethyl-4-oxoquinazoline-7-carboxamide has a molecular weight of 603.81 g/mol, XLogP of 3.80, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(dimethylamino)-4-(3-hydroxyphenyl)piperidin-1-yl]-2-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethyl-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 152667935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).