[1-[9-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C36H48N4O5 — CID 10348864

IUPAC[1-[9-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESO=CNc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)ccc1O
InChIInChI=1S/C36H48N4O5/c41-27-38-33-25-29(17-18-34(33)42)35(43)26-37-21-11-4-2-1-3-5-12-22-40-23-19-30(20-24-40)45-36(44)39-32-16-10-9-15-31(32)28-13-7-6-8-14-28/h6-10,13-18,25,27,30,35,37,42-43H,1-5,11-12,19-24,26H2,(H,38,41)(H,39,44)/t35-/m0/s1
InChIKeyUBYLWRAVITWHBW-DHUJRADRSA-N
MW616.80 g/mol
LogP6.69
Rot. Bonds18

About [1-[9-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[9-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 10348864) has the molecular formula C36H48N4O5 and a molecular weight of 616.80 g/mol. Its IUPAC name is [1-[9-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name[1-[9-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID10348864
Molecular FormulaC36H48N4O5
Molecular Weight616.80 g/mol
Exact Mass616.36
IUPAC Name[1-[9-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESO=CNc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)ccc1O
InChIInChI=1S/C36H48N4O5/c41-27-38-33-25-29(17-18-34(33)42)35(43)26-37-21-11-4-2-1-3-5-12-22-40-23-19-30(20-24-40)45-36(44)39-32-16-10-9-15-31(32)28-13-7-6-8-14-28/h6-10,13-18,25,27,30,35,37,42-43H,1-5,11-12,19-24,26H2,(H,38,41)(H,39,44)/t35-/m0/s1
InChIKeyUBYLWRAVITWHBW-DHUJRADRSA-N
XLogP6.69
TPSA123.16 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.80
LogP ≤ 56.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[9-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-[9-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 10348864) is [1-[9-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-[9-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-[9-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is O=CNc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)ccc1O.
What is the InChIKey of [1-[9-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is UBYLWRAVITWHBW-DHUJRADRSA-N. The full InChI is InChI=1S/C36H48N4O5/c41-27-38-33-25-29(17-18-34(33)42)35(43)26-37-21-11-4-2-1-3-5-12-22-40-23-19-30(20-24-40)45-36(44)39-32-16-10-9-15-31(32)28-13-7-6-8-14-28/h6-10,13-18,25,27,30,35,37,42-43H,1-5,11-12,19-24,26H2,(H,38,41)(H,39,44)/t35-/m0/s1.
What are the key properties of [1-[9-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[9-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 616.80 g/mol, XLogP of 6.69, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[9-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 10348864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).