N-[(4S)-4-benzyl-5-[4-[[7-[3-(dimethylamino)propoxy]-4-oxoquinazolin-3-yl]methyl]-4-hydroxypiperidin-1-yl]-5-oxopentyl]-4-chloro-3-(hydroxymethyl)quinoline-7-carboxamide

C42H49ClN6O6 — CID 166488603

About N-[(4S)-4-benzyl-5-[4-[[7-[3-(dimethylamino)propoxy]-4-oxoquinazolin-3-yl]methyl]-4-hydroxypiperidin-1-yl]-5-oxopentyl]-4-chloro-3-(hydroxymethyl)quinoline-7-carboxamide

N-[(4S)-4-benzyl-5-[4-[[7-[3-(dimethylamino)propoxy]-4-oxoquinazolin-3-yl]methyl]-4-hydroxypiperidin-1-yl]-5-oxopentyl]-4-chloro-3-(hydroxymethyl)quinoline-7-carboxamide (PubChem CID 166488603) has the molecular formula C42H49ClN6O6 and a molecular weight of 769.34 g/mol. Its IUPAC name is N-[(4S)-4-benzyl-5-[4-[[7-[3-(dimethylamino)propoxy]-4-oxoquinazolin-3-yl]methyl]-4-hydroxypiperidin-1-yl]-5-oxopentyl]-4-chloro-3-(hydroxymethyl)quinoline-7-carboxamide.

Molecular Properties

• Compound Name: N-[(4S)-4-benzyl-5-[4-[[7-[3-(dimethylamino)propoxy]-4-oxoquinazolin-3-yl]methyl]-4-hydroxypiperidin-1-yl]-5-oxopentyl]-4-chloro-3-(hydroxymethyl)quinoline-7-carboxamide
• PubChem CID: 166488603
• Molecular Formula: C42H49ClN6O6
• Molecular Weight: 769.34 g/mol
• Exact Mass: 768.34
• IUPAC Name: N-[(4S)-4-benzyl-5-[4-[[7-[3-(dimethylamino)propoxy]-4-oxoquinazolin-3-yl]methyl]-4-hydroxypiperidin-1-yl]-5-oxopentyl]-4-chloro-3-(hydroxymethyl)quinoline-7-carboxamide
• SMILES: CN(C)CCCOc1ccc2c(=O)n(CC3(O)CCN(C(=O)[C@@H](CCCNC(=O)c4ccc5c(Cl)c(CO)cnc5c4)Cc4ccccc4)CC3)cnc2c1
• InChI: InChI=1S/C42H49ClN6O6/c1-47(2)18-7-21-55-33-12-14-35-37(24-33)46-28-49(41(35)53)27-42(54)15-19-48(20-16-42)40(52)31(22-29-8-4-3-5-9-29)10-6-17-44-39(51)30-11-13-34-36(23-30)45-25-32(26-50)38(34)43/h3-5,8-9,11-14,23-25,28,31,50,54H,6-7,10,15-22,26-27H2,1-2H3,(H,44,51)/t31-/m0/s1
• InChIKey: YTUCZTUPMHVKQP-HKBQPEDESA-N
• XLogP: 4.84
• TPSA: 150.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	769.34
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-benzyl-5-[4-[[7-[3-(dimethylamino)propoxy]-4-oxoquinazolin-3-yl]methyl]-4-hydroxypiperidin-1-yl]-5-oxopentyl]-4-chloro-3-(hydroxymethyl)quinoline-7-carboxamide?

The IUPAC name of N-[(4S)-4-benzyl-5-[4-[[7-[3-(dimethylamino)propoxy]-4-oxoquinazolin-3-yl]methyl]-4-hydroxypiperidin-1-yl]-5-oxopentyl]-4-chloro-3-(hydroxymethyl)quinoline-7-carboxamide (CID 166488603) is N-[(4S)-4-benzyl-5-[4-[[7-[3-(dimethylamino)propoxy]-4-oxoquinazolin-3-yl]methyl]-4-hydroxypiperidin-1-yl]-5-oxopentyl]-4-chloro-3-(hydroxymethyl)quinoline-7-carboxamide.

What is the SMILES notation for N-[(4S)-4-benzyl-5-[4-[[7-[3-(dimethylamino)propoxy]-4-oxoquinazolin-3-yl]methyl]-4-hydroxypiperidin-1-yl]-5-oxopentyl]-4-chloro-3-(hydroxymethyl)quinoline-7-carboxamide?

The canonical SMILES for N-[(4S)-4-benzyl-5-[4-[[7-[3-(dimethylamino)propoxy]-4-oxoquinazolin-3-yl]methyl]-4-hydroxypiperidin-1-yl]-5-oxopentyl]-4-chloro-3-(hydroxymethyl)quinoline-7-carboxamide is CN(C)CCCOc1ccc2c(=O)n(CC3(O)CCN(C(=O)[C@@H](CCCNC(=O)c4ccc5c(Cl)c(CO)cnc5c4)Cc4ccccc4)CC3)cnc2c1.

What is the InChIKey of N-[(4S)-4-benzyl-5-[4-[[7-[3-(dimethylamino)propoxy]-4-oxoquinazolin-3-yl]methyl]-4-hydroxypiperidin-1-yl]-5-oxopentyl]-4-chloro-3-(hydroxymethyl)quinoline-7-carboxamide?

The InChIKey is YTUCZTUPMHVKQP-HKBQPEDESA-N. The full InChI is InChI=1S/C42H49ClN6O6/c1-47(2)18-7-21-55-33-12-14-35-37(24-33)46-28-49(41(35)53)27-42(54)15-19-48(20-16-42)40(52)31(22-29-8-4-3-5-9-29)10-6-17-44-39(51)30-11-13-34-36(23-30)45-25-32(26-50)38(34)43/h3-5,8-9,11-14,23-25,28,31,50,54H,6-7,10,15-22,26-27H2,1-2H3,(H,44,51)/t31-/m0/s1.

What are the key properties of N-[(4S)-4-benzyl-5-[4-[[7-[3-(dimethylamino)propoxy]-4-oxoquinazolin-3-yl]methyl]-4-hydroxypiperidin-1-yl]-5-oxopentyl]-4-chloro-3-(hydroxymethyl)quinoline-7-carboxamide?

N-[(4S)-4-benzyl-5-[4-[[7-[3-(dimethylamino)propoxy]-4-oxoquinazolin-3-yl]methyl]-4-hydroxypiperidin-1-yl]-5-oxopentyl]-4-chloro-3-(hydroxymethyl)quinoline-7-carboxamide has a molecular weight of 769.34 g/mol, XLogP of 4.84, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S)-4-benzyl-5-[4-[[7-[3-(dimethylamino)propoxy]-4-oxoquinazolin-3-yl]methyl]-4-hydroxypiperidin-1-yl]-5-oxopentyl]-4-chloro-3-(hydroxymethyl)quinoline-7-carboxamide is sourced from PubChem (CID 166488603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).