methyl N-[4-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-4-hydroxy-4-[1-[3-(methylamino)cyclopentanecarbonyl]piperidin-3-yl]butyl]carbamate

C32H44ClN3O4 — CID 74422699

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

methyl N-[4-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-4-hydroxy-4-[1-[3-(methylamino)cyclopentanecarbonyl]piperidin-3-yl]butyl]carbamate (PubChem CID 74422699) has the molecular formula C32H44ClN3O4 and a molecular weight of 570.17 g/mol. Its IUPAC name is methyl N-[4-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-4-hydroxy-4-[1-[3-(methylamino)cyclopentanecarbonyl]piperidin-3-yl]butyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-4-hydroxy-4-[1-[3-(methylamino)cyclopentanecarbonyl]piperidin-3-yl]butyl]carbamate
• PubChem CID: 74422699
• Molecular Formula: C32H44ClN3O4
• Molecular Weight: 570.17 g/mol
• Exact Mass: 569.30
• IUPAC Name: methyl N-[4-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-4-hydroxy-4-[1-[3-(methylamino)cyclopentanecarbonyl]piperidin-3-yl]butyl]carbamate
• SMILES: CNC1CCC(C(=O)N2CCCC(C(O)(CCCNC(=O)OC)c3cccc(Cl)c3Cc3cccc(C)c3)C2)C1
• InChI: InChI=1S/C32H44ClN3O4/c1-22-8-4-9-23(18-22)19-27-28(11-5-12-29(27)33)32(39,15-7-16-35-31(38)40-3)25-10-6-17-36(21-25)30(37)24-13-14-26(20-24)34-2/h4-5,8-9,11-12,18,24-26,34,39H,6-7,10,13-17,19-21H2,1-3H3,(H,35,38)
• InChIKey: VMODIUGRMWFYKJ-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.17
LogP ≤ 5	5.19
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-[1-[3-(methylamino)cyclopentanecarbonyl]piperidin-3-yl]butyl]carbamate?

The IUPAC name of methyl N-[4-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-4-hydroxy-4-[1-[3-(methylamino)cyclopentanecarbonyl]piperidin-3-yl]butyl]carbamate (CID 74422699) is methyl N-[4-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-4-hydroxy-4-[1-[3-(methylamino)cyclopentanecarbonyl]piperidin-3-yl]butyl]carbamate.

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

The canonical SMILES for methyl N-[4-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-4-hydroxy-4-[1-[3-(methylamino)cyclopentanecarbonyl]piperidin-3-yl]butyl]carbamate is CNC1CCC(C(=O)N2CCCC(C(O)(CCCNC(=O)OC)c3cccc(Cl)c3Cc3cccc(C)c3)C2)C1.

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

The InChIKey is VMODIUGRMWFYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44ClN3O4/c1-22-8-4-9-23(18-22)19-27-28(11-5-12-29(27)33)32(39,15-7-16-35-31(38)40-3)25-10-6-17-36(21-25)30(37)24-13-14-26(20-24)34-2/h4-5,8-9,11-12,18,24-26,34,39H,6-7,10,13-17,19-21H2,1-3H3,(H,35,38).

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

methyl N-[4-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-4-hydroxy-4-[1-[3-(methylamino)cyclopentanecarbonyl]piperidin-3-yl]butyl]carbamate has a molecular weight of 570.17 g/mol, XLogP of 5.19, 10 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-[1-[3-(methylamino)cyclopentanecarbonyl]piperidin-3-yl]butyl]carbamate is sourced from PubChem (CID 74422699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).