methyl N-[(4S)-4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxybutyl]carbamate

C34H36ClFN4O4 — CID 59404791

About methyl N-[(4S)-4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxybutyl]carbamate

methyl N-[(4S)-4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxybutyl]carbamate (PubChem CID 59404791) has the molecular formula C34H36ClFN4O4 and a molecular weight of 619.14 g/mol. Its IUPAC name is methyl N-[(4S)-4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxybutyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(4S)-4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxybutyl]carbamate
• PubChem CID: 59404791
• Molecular Formula: C34H36ClFN4O4
• Molecular Weight: 619.14 g/mol
• Exact Mass: 618.24
• IUPAC Name: methyl N-[(4S)-4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxybutyl]carbamate
• SMILES: COC(=O)NCCC[C@@](O)(c1cccc(Cl)c1-c1cnc2ccccc2c1)[C@@H]1CCCN(C(=O)c2ccc(CN)cc2F)C1
• InChI: InChI=1S/C34H36ClFN4O4/c1-44-33(42)38-15-6-14-34(43,25-8-5-16-40(21-25)32(41)26-13-12-22(19-37)17-29(26)36)27-9-4-10-28(35)31(27)24-18-23-7-2-3-11-30(23)39-20-24/h2-4,7,9-13,17-18,20,25,43H,5-6,8,14-16,19,21,37H2,1H3,(H,38,42)/t25-,34+/m1/s1
• InChIKey: YPAUNXCRWAZYKJ-GZGVDWRWSA-N
• XLogP: 6.03
• TPSA: 117.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.14
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(4S)-4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxybutyl]carbamate?

The IUPAC name of methyl N-[(4S)-4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxybutyl]carbamate (CID 59404791) is methyl N-[(4S)-4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxybutyl]carbamate.

What is the SMILES notation for methyl N-[(4S)-4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxybutyl]carbamate?

The canonical SMILES for methyl N-[(4S)-4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxybutyl]carbamate is COC(=O)NCCC[C@@](O)(c1cccc(Cl)c1-c1cnc2ccccc2c1)[C@@H]1CCCN(C(=O)c2ccc(CN)cc2F)C1.

What is the InChIKey of methyl N-[(4S)-4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxybutyl]carbamate?

The InChIKey is YPAUNXCRWAZYKJ-GZGVDWRWSA-N. The full InChI is InChI=1S/C34H36ClFN4O4/c1-44-33(42)38-15-6-14-34(43,25-8-5-16-40(21-25)32(41)26-13-12-22(19-37)17-29(26)36)27-9-4-10-28(35)31(27)24-18-23-7-2-3-11-30(23)39-20-24/h2-4,7,9-13,17-18,20,25,43H,5-6,8,14-16,19,21,37H2,1H3,(H,38,42)/t25-,34+/m1/s1.

What are the key properties of methyl N-[(4S)-4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxybutyl]carbamate?

methyl N-[(4S)-4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxybutyl]carbamate has a molecular weight of 619.14 g/mol, XLogP of 6.03, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(4S)-4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxybutyl]carbamate is sourced from PubChem (CID 59404791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).