[1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C36H49N3O5 — CID 10054373

IUPAC[1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESO=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)CC1
InChIInChI=1S/C36H49N3O5/c40-27-30-25-29(17-18-34(30)41)35(42)26-37-21-11-4-2-1-3-5-12-22-39-23-19-31(20-24-39)44-36(43)38-33-16-10-9-15-32(33)28-13-7-6-8-14-28/h6-10,13-18,25,31,35,37,40-42H,1-5,11-12,19-24,26-27H2,(H,38,43)/t35-/m0/s1
InChIKeyDQCFXRWZNALQHV-DHUJRADRSA-N
MW603.80 g/mol
LogP6.62
Rot. Bonds17

About [1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 10054373) has the molecular formula C36H49N3O5 and a molecular weight of 603.80 g/mol. Its IUPAC name is [1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name[1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID10054373
Molecular FormulaC36H49N3O5
Molecular Weight603.80 g/mol
Exact Mass603.37
IUPAC Name[1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESO=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)CC1
InChIInChI=1S/C36H49N3O5/c40-27-30-25-29(17-18-34(30)41)35(42)26-37-21-11-4-2-1-3-5-12-22-39-23-19-31(20-24-39)44-36(43)38-33-16-10-9-15-32(33)28-13-7-6-8-14-28/h6-10,13-18,25,31,35,37,40-42H,1-5,11-12,19-24,26-27H2,(H,38,43)/t35-/m0/s1
InChIKeyDQCFXRWZNALQHV-DHUJRADRSA-N
XLogP6.62
TPSA114.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.80
LogP ≤ 56.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 10054373) is [1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)CC1.
What is the InChIKey of [1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is DQCFXRWZNALQHV-DHUJRADRSA-N. The full InChI is InChI=1S/C36H49N3O5/c40-27-30-25-29(17-18-34(30)41)35(42)26-37-21-11-4-2-1-3-5-12-22-39-23-19-31(20-24-39)44-36(43)38-33-16-10-9-15-32(33)28-13-7-6-8-14-28/h6-10,13-18,25,31,35,37,40-42H,1-5,11-12,19-24,26-27H2,(H,38,43)/t35-/m0/s1.
What are the key properties of [1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 603.80 g/mol, XLogP of 6.62, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 10054373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).