3-[[1-[(2R)-2-benzyl-5-[(4-chloroquinoline-7-carbonyl)amino]pentanoyl]-4-hydroxypiperidin-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-4-oxoquinazoline-7-carboxamide

C41H46ClN7O5 — CID 166488636

About 3-[[1-[(2R)-2-benzyl-5-[(4-chloroquinoline-7-carbonyl)amino]pentanoyl]-4-hydroxypiperidin-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-4-oxoquinazoline-7-carboxamide

3-[[1-[(2R)-2-benzyl-5-[(4-chloroquinoline-7-carbonyl)amino]pentanoyl]-4-hydroxypiperidin-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-4-oxoquinazoline-7-carboxamide (PubChem CID 166488636) has the molecular formula C41H46ClN7O5 and a molecular weight of 752.32 g/mol. Its IUPAC name is 3-[[1-[(2R)-2-benzyl-5-[(4-chloroquinoline-7-carbonyl)amino]pentanoyl]-4-hydroxypiperidin-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-4-oxoquinazoline-7-carboxamide.

Molecular Properties

• Compound Name: 3-[[1-[(2R)-2-benzyl-5-[(4-chloroquinoline-7-carbonyl)amino]pentanoyl]-4-hydroxypiperidin-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-4-oxoquinazoline-7-carboxamide
• PubChem CID: 166488636
• Molecular Formula: C41H46ClN7O5
• Molecular Weight: 752.32 g/mol
• Exact Mass: 751.32
• IUPAC Name: 3-[[1-[(2R)-2-benzyl-5-[(4-chloroquinoline-7-carbonyl)amino]pentanoyl]-4-hydroxypiperidin-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-4-oxoquinazoline-7-carboxamide
• SMILES: CN(C)CCNC(=O)c1ccc2c(=O)n(CC3(O)CCN(C(=O)[C@H](CCCNC(=O)c4ccc5c(Cl)ccnc5c4)Cc4ccccc4)CC3)cnc2c1
• InChI: InChI=1S/C41H46ClN7O5/c1-47(2)22-19-45-38(51)30-11-13-33-36(25-30)46-27-49(40(33)53)26-41(54)15-20-48(21-16-41)39(52)31(23-28-7-4-3-5-8-28)9-6-17-44-37(50)29-10-12-32-34(42)14-18-43-35(32)24-29/h3-5,7-8,10-14,18,24-25,27,31,54H,6,9,15-17,19-23,26H2,1-2H3,(H,44,50)(H,45,51)/t31-/m1/s1
• InChIKey: CATYFAHXZLQHGH-WJOKGBTCSA-N
• XLogP: 4.31
• TPSA: 149.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	752.32
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2R)-2-benzyl-5-[(4-chloroquinoline-7-carbonyl)amino]pentanoyl]-4-hydroxypiperidin-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-4-oxoquinazoline-7-carboxamide?

The IUPAC name of 3-[[1-[(2R)-2-benzyl-5-[(4-chloroquinoline-7-carbonyl)amino]pentanoyl]-4-hydroxypiperidin-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-4-oxoquinazoline-7-carboxamide (CID 166488636) is 3-[[1-[(2R)-2-benzyl-5-[(4-chloroquinoline-7-carbonyl)amino]pentanoyl]-4-hydroxypiperidin-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-4-oxoquinazoline-7-carboxamide.

What is the SMILES notation for 3-[[1-[(2R)-2-benzyl-5-[(4-chloroquinoline-7-carbonyl)amino]pentanoyl]-4-hydroxypiperidin-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-4-oxoquinazoline-7-carboxamide?

The canonical SMILES for 3-[[1-[(2R)-2-benzyl-5-[(4-chloroquinoline-7-carbonyl)amino]pentanoyl]-4-hydroxypiperidin-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-4-oxoquinazoline-7-carboxamide is CN(C)CCNC(=O)c1ccc2c(=O)n(CC3(O)CCN(C(=O)[C@H](CCCNC(=O)c4ccc5c(Cl)ccnc5c4)Cc4ccccc4)CC3)cnc2c1.

What is the InChIKey of 3-[[1-[(2R)-2-benzyl-5-[(4-chloroquinoline-7-carbonyl)amino]pentanoyl]-4-hydroxypiperidin-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-4-oxoquinazoline-7-carboxamide?

The InChIKey is CATYFAHXZLQHGH-WJOKGBTCSA-N. The full InChI is InChI=1S/C41H46ClN7O5/c1-47(2)22-19-45-38(51)30-11-13-33-36(25-30)46-27-49(40(33)53)26-41(54)15-20-48(21-16-41)39(52)31(23-28-7-4-3-5-8-28)9-6-17-44-37(50)29-10-12-32-34(42)14-18-43-35(32)24-29/h3-5,7-8,10-14,18,24-25,27,31,54H,6,9,15-17,19-23,26H2,1-2H3,(H,44,50)(H,45,51)/t31-/m1/s1.

What are the key properties of 3-[[1-[(2R)-2-benzyl-5-[(4-chloroquinoline-7-carbonyl)amino]pentanoyl]-4-hydroxypiperidin-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-4-oxoquinazoline-7-carboxamide?

3-[[1-[(2R)-2-benzyl-5-[(4-chloroquinoline-7-carbonyl)amino]pentanoyl]-4-hydroxypiperidin-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-4-oxoquinazoline-7-carboxamide has a molecular weight of 752.32 g/mol, XLogP of 4.31, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(2R)-2-benzyl-5-[(4-chloroquinoline-7-carbonyl)amino]pentanoyl]-4-hydroxypiperidin-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 166488636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).