[1-[3-[4-[[[(2R)-2-(3-amino-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]-2-chloro-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C37H42ClN5O6 — CID 145184917

About [1-[3-[4-[[[(2R)-2-(3-amino-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]-2-chloro-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[3-[4-[[[(2R)-2-(3-amino-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]-2-chloro-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 145184917) has the molecular formula C37H42ClN5O6 and a molecular weight of 688.23 g/mol. Its IUPAC name is [1-[3-[4-[[[(2R)-2-(3-amino-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]-2-chloro-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[3-[4-[[[(2R)-2-(3-amino-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]-2-chloro-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 145184917
• Molecular Formula: C37H42ClN5O6
• Molecular Weight: 688.23 g/mol
• Exact Mass: 687.28
• IUPAC Name: [1-[3-[4-[[[(2R)-2-(3-amino-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]-2-chloro-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c(N)c1
• InChI: InChI=1S/C37H42ClN5O6/c1-48-35-21-32(29(38)19-26(35)22-40-23-34(45)25-11-12-33(44)30(39)20-25)41-36(46)15-18-43-16-13-27(14-17-43)49-37(47)42-31-10-6-5-9-28(31)24-7-3-2-4-8-24/h2-12,19-21,27,34,40,44-45H,13-18,22-23,39H2,1H3,(H,41,46)(H,42,47)/t34-/m0/s1
• InChIKey: NFPHORBMMRZRBH-UMSFTDKQSA-N
• XLogP: 6.17
• TPSA: 158.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	688.23
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3-[4-[[[(2R)-2-(3-amino-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]-2-chloro-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[3-[4-[[[(2R)-2-(3-amino-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]-2-chloro-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 145184917) is [1-[3-[4-[[[(2R)-2-(3-amino-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]-2-chloro-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[3-[4-[[[(2R)-2-(3-amino-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]-2-chloro-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[3-[4-[[[(2R)-2-(3-amino-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]-2-chloro-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c(N)c1.

What is the InChIKey of [1-[3-[4-[[[(2R)-2-(3-amino-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]-2-chloro-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is NFPHORBMMRZRBH-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H42ClN5O6/c1-48-35-21-32(29(38)19-26(35)22-40-23-34(45)25-11-12-33(44)30(39)20-25)41-36(46)15-18-43-16-13-27(14-17-43)49-37(47)42-31-10-6-5-9-28(31)24-7-3-2-4-8-24/h2-12,19-21,27,34,40,44-45H,13-18,22-23,39H2,1H3,(H,41,46)(H,42,47)/t34-/m0/s1.

What are the key properties of [1-[3-[4-[[[(2R)-2-(3-amino-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]-2-chloro-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[1-[3-[4-[[[(2R)-2-(3-amino-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]-2-chloro-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 688.23 g/mol, XLogP of 6.17, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[4-[[[(2R)-2-(3-amino-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]-2-chloro-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 145184917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).