N-[(4S)-4-benzyl-5-[4-hydroxy-4-[[6-oxo-4-(2-pyrrolidin-1-ylethylamino)pyrimidin-1-yl]methyl]piperidin-1-yl]-5-oxopentyl]-4-chloroquinoline-7-carboxamide

C38H46ClN7O4 — CID 166488686

About N-[(4S)-4-benzyl-5-[4-hydroxy-4-[[6-oxo-4-(2-pyrrolidin-1-ylethylamino)pyrimidin-1-yl]methyl]piperidin-1-yl]-5-oxopentyl]-4-chloroquinoline-7-carboxamide

N-[(4S)-4-benzyl-5-[4-hydroxy-4-[[6-oxo-4-(2-pyrrolidin-1-ylethylamino)pyrimidin-1-yl]methyl]piperidin-1-yl]-5-oxopentyl]-4-chloroquinoline-7-carboxamide (PubChem CID 166488686) has the molecular formula C38H46ClN7O4 and a molecular weight of 700.28 g/mol. Its IUPAC name is N-[(4S)-4-benzyl-5-[4-hydroxy-4-[[6-oxo-4-(2-pyrrolidin-1-ylethylamino)pyrimidin-1-yl]methyl]piperidin-1-yl]-5-oxopentyl]-4-chloroquinoline-7-carboxamide.

Molecular Properties

• Compound Name: N-[(4S)-4-benzyl-5-[4-hydroxy-4-[[6-oxo-4-(2-pyrrolidin-1-ylethylamino)pyrimidin-1-yl]methyl]piperidin-1-yl]-5-oxopentyl]-4-chloroquinoline-7-carboxamide
• PubChem CID: 166488686
• Molecular Formula: C38H46ClN7O4
• Molecular Weight: 700.28 g/mol
• Exact Mass: 699.33
• IUPAC Name: N-[(4S)-4-benzyl-5-[4-hydroxy-4-[[6-oxo-4-(2-pyrrolidin-1-ylethylamino)pyrimidin-1-yl]methyl]piperidin-1-yl]-5-oxopentyl]-4-chloroquinoline-7-carboxamide
• SMILES: O=C(NCCC[C@@H](Cc1ccccc1)C(=O)N1CCC(O)(Cn2cnc(NCCN3CCCC3)cc2=O)CC1)c1ccc2c(Cl)ccnc2c1
• InChI: InChI=1S/C38H46ClN7O4/c39-32-12-16-40-33-24-29(10-11-31(32)33)36(48)42-15-6-9-30(23-28-7-2-1-3-8-28)37(49)45-20-13-38(50,14-21-45)26-46-27-43-34(25-35(46)47)41-17-22-44-18-4-5-19-44/h1-3,7-8,10-12,16,24-25,27,30,41,50H,4-6,9,13-15,17-23,26H2,(H,42,48)/t30-/m0/s1
• InChIKey: KJHRAOVNJVYSRU-PMERELPUSA-N
• XLogP: 4.38
• TPSA: 132.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.28
LogP ≤ 5	4.38
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 N-[(4S)-4-benzyl-5-[4-hydroxy-4-[[6-oxo-4-(2-pyrrolidin-1-ylethylamino)pyrimidin-1-yl]methyl]piperidin-1-yl]-5-oxopentyl]-4-chloroquinoline-7-carboxamide?

The IUPAC name of N-[(4S)-4-benzyl-5-[4-hydroxy-4-[[6-oxo-4-(2-pyrrolidin-1-ylethylamino)pyrimidin-1-yl]methyl]piperidin-1-yl]-5-oxopentyl]-4-chloroquinoline-7-carboxamide (CID 166488686) is N-[(4S)-4-benzyl-5-[4-hydroxy-4-[[6-oxo-4-(2-pyrrolidin-1-ylethylamino)pyrimidin-1-yl]methyl]piperidin-1-yl]-5-oxopentyl]-4-chloroquinoline-7-carboxamide.

What is the SMILES notation for N-[(4S)-4-benzyl-5-[4-hydroxy-4-[[6-oxo-4-(2-pyrrolidin-1-ylethylamino)pyrimidin-1-yl]methyl]piperidin-1-yl]-5-oxopentyl]-4-chloroquinoline-7-carboxamide?

The canonical SMILES for N-[(4S)-4-benzyl-5-[4-hydroxy-4-[[6-oxo-4-(2-pyrrolidin-1-ylethylamino)pyrimidin-1-yl]methyl]piperidin-1-yl]-5-oxopentyl]-4-chloroquinoline-7-carboxamide is O=C(NCCC[C@@H](Cc1ccccc1)C(=O)N1CCC(O)(Cn2cnc(NCCN3CCCC3)cc2=O)CC1)c1ccc2c(Cl)ccnc2c1.

What is the InChIKey of N-[(4S)-4-benzyl-5-[4-hydroxy-4-[[6-oxo-4-(2-pyrrolidin-1-ylethylamino)pyrimidin-1-yl]methyl]piperidin-1-yl]-5-oxopentyl]-4-chloroquinoline-7-carboxamide?

The InChIKey is KJHRAOVNJVYSRU-PMERELPUSA-N. The full InChI is InChI=1S/C38H46ClN7O4/c39-32-12-16-40-33-24-29(10-11-31(32)33)36(48)42-15-6-9-30(23-28-7-2-1-3-8-28)37(49)45-20-13-38(50,14-21-45)26-46-27-43-34(25-35(46)47)41-17-22-44-18-4-5-19-44/h1-3,7-8,10-12,16,24-25,27,30,41,50H,4-6,9,13-15,17-23,26H2,(H,42,48)/t30-/m0/s1.

What are the key properties of N-[(4S)-4-benzyl-5-[4-hydroxy-4-[[6-oxo-4-(2-pyrrolidin-1-ylethylamino)pyrimidin-1-yl]methyl]piperidin-1-yl]-5-oxopentyl]-4-chloroquinoline-7-carboxamide?

N-[(4S)-4-benzyl-5-[4-hydroxy-4-[[6-oxo-4-(2-pyrrolidin-1-ylethylamino)pyrimidin-1-yl]methyl]piperidin-1-yl]-5-oxopentyl]-4-chloroquinoline-7-carboxamide has a molecular weight of 700.28 g/mol, XLogP of 4.38, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S)-4-benzyl-5-[4-hydroxy-4-[[6-oxo-4-(2-pyrrolidin-1-ylethylamino)pyrimidin-1-yl]methyl]piperidin-1-yl]-5-oxopentyl]-4-chloroquinoline-7-carboxamide is sourced from PubChem (CID 166488686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).