methyl N-[4-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate

C34H42ClN3O4 — CID 70288830

About methyl N-[4-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate

methyl N-[4-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate (PubChem CID 70288830) has the molecular formula C34H42ClN3O4 and a molecular weight of 592.18 g/mol. Its IUPAC name is methyl N-[4-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate
• PubChem CID: 70288830
• Molecular Formula: C34H42ClN3O4
• Molecular Weight: 592.18 g/mol
• Exact Mass: 591.29
• IUPAC Name: methyl N-[4-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate
• SMILES: CNCc1ccc(C(=O)N2CCC[C@@H](C(O)(CCCNC(=O)OC)c3cccc(Cl)c3Cc3cccc(C)c3)C2)cc1
• InChI: InChI=1S/C34H42ClN3O4/c1-24-8-4-9-26(20-24)21-29-30(11-5-12-31(29)35)34(41,17-7-18-37-33(40)42-3)28-10-6-19-38(23-28)32(39)27-15-13-25(14-16-27)22-36-2/h4-5,8-9,11-16,20,28,36,41H,6-7,10,17-19,21-23H2,1-3H3,(H,37,40)/t28-,34?/m1/s1
• InChIKey: IQJPKQNWIQTNOQ-JSAORFSISA-N
• XLogP: 5.83
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.18
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate?

The IUPAC name of methyl N-[4-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate (CID 70288830) is methyl N-[4-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate.

What is the SMILES notation for methyl N-[4-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate?

The canonical SMILES for methyl N-[4-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate is CNCc1ccc(C(=O)N2CCC[C@@H](C(O)(CCCNC(=O)OC)c3cccc(Cl)c3Cc3cccc(C)c3)C2)cc1.

What is the InChIKey of methyl N-[4-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate?

The InChIKey is IQJPKQNWIQTNOQ-JSAORFSISA-N. The full InChI is InChI=1S/C34H42ClN3O4/c1-24-8-4-9-26(20-24)21-29-30(11-5-12-31(29)35)34(41,17-7-18-37-33(40)42-3)28-10-6-19-38(23-28)32(39)27-15-13-25(14-16-27)22-36-2/h4-5,8-9,11-16,20,28,36,41H,6-7,10,17-19,21-23H2,1-3H3,(H,37,40)/t28-,34?/m1/s1.

What are the key properties of methyl N-[4-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate?

methyl N-[4-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate has a molecular weight of 592.18 g/mol, XLogP of 5.83, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate is sourced from PubChem (CID 70288830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).