N-[3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]pyridine-3-carboxamide

C32H35N3O6 — CID 10175069

IUPACN-[3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1cccc(COCCOc2ccc(CCNC[C@H](O)c3ccc(O)c(CO)c3)cc2)c1)c1cccnc1
InChIInChI=1S/C32H35N3O6/c36-21-27-18-25(8-11-30(27)37)31(38)20-34-14-12-23-6-9-29(10-7-23)41-16-15-40-22-24-3-1-5-28(17-24)35-32(39)26-4-2-13-33-19-26/h1-11,13,17-19,31,34,36-38H,12,14-16,20-22H2,(H,35,39)/t31-/m0/s1
InChIKeyUMMRBFFDNGBJHU-HKBQPEDESA-N
MW557.65 g/mol
LogP3.99
Rot. Bonds15

About N-[3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]pyridine-3-carboxamide

N-[3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]pyridine-3-carboxamide (PubChem CID 10175069) has the molecular formula C32H35N3O6 and a molecular weight of 557.65 g/mol. Its IUPAC name is N-[3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]pyridine-3-carboxamide
PubChem CID10175069
Molecular FormulaC32H35N3O6
Molecular Weight557.65 g/mol
Exact Mass557.25
IUPAC NameN-[3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1cccc(COCCOc2ccc(CCNC[C@H](O)c3ccc(O)c(CO)c3)cc2)c1)c1cccnc1
InChIInChI=1S/C32H35N3O6/c36-21-27-18-25(8-11-30(27)37)31(38)20-34-14-12-23-6-9-29(10-7-23)41-16-15-40-22-24-3-1-5-28(17-24)35-32(39)26-4-2-13-33-19-26/h1-11,13,17-19,31,34,36-38H,12,14-16,20-22H2,(H,35,39)/t31-/m0/s1
InChIKeyUMMRBFFDNGBJHU-HKBQPEDESA-N
XLogP3.99
TPSA133.17 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.65
LogP ≤ 53.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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 N-[3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]pyridine-3-carboxamide (CID 10175069) is N-[3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]pyridine-3-carboxamide is O=C(Nc1cccc(COCCOc2ccc(CCNC[C@H](O)c3ccc(O)c(CO)c3)cc2)c1)c1cccnc1.
What is the InChIKey of N-[3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]pyridine-3-carboxamide?
The InChIKey is UMMRBFFDNGBJHU-HKBQPEDESA-N. The full InChI is InChI=1S/C32H35N3O6/c36-21-27-18-25(8-11-30(27)37)31(38)20-34-14-12-23-6-9-29(10-7-23)41-16-15-40-22-24-3-1-5-28(17-24)35-32(39)26-4-2-13-33-19-26/h1-11,13,17-19,31,34,36-38H,12,14-16,20-22H2,(H,35,39)/t31-/m0/s1.
What are the key properties of N-[3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]pyridine-3-carboxamide?
N-[3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]pyridine-3-carboxamide has a molecular weight of 557.65 g/mol, XLogP of 3.99, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 10175069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).