N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide

C22H27N3O4 — CID 118929979

IUPACN-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide
SMILESO=C(NC[C@@H](O)[C@@H]1Cc2ccccc2CN1)c1ccnc(OC2CCOCC2)c1
InChIInChI=1S/C22H27N3O4/c26-20(19-11-15-3-1-2-4-17(15)13-24-19)14-25-22(27)16-5-8-23-21(12-16)29-18-6-9-28-10-7-18/h1-5,8,12,18-20,24,26H,6-7,9-11,13-14H2,(H,25,27)/t19-,20+/m0/s1
InChIKeyILMSXIQCLKCZKX-VQTJNVASSA-N
MW397.48 g/mol
LogP1.44
Rot. Bonds6

About N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide

N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide (PubChem CID 118929979) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide
PubChem CID118929979
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC NameN-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide
SMILESO=C(NC[C@@H](O)[C@@H]1Cc2ccccc2CN1)c1ccnc(OC2CCOCC2)c1
InChIInChI=1S/C22H27N3O4/c26-20(19-11-15-3-1-2-4-17(15)13-24-19)14-25-22(27)16-5-8-23-21(12-16)29-18-6-9-28-10-7-18/h1-5,8,12,18-20,24,26H,6-7,9-11,13-14H2,(H,25,27)/t19-,20+/m0/s1
InChIKeyILMSXIQCLKCZKX-VQTJNVASSA-N
XLogP1.44
TPSA92.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide?
The IUPAC name of N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide (CID 118929979) is N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide.
What is the SMILES notation for N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide?
The canonical SMILES for N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide is O=C(NC[C@@H](O)[C@@H]1Cc2ccccc2CN1)c1ccnc(OC2CCOCC2)c1.
What is the InChIKey of N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide?
The InChIKey is ILMSXIQCLKCZKX-VQTJNVASSA-N. The full InChI is InChI=1S/C22H27N3O4/c26-20(19-11-15-3-1-2-4-17(15)13-24-19)14-25-22(27)16-5-8-23-21(12-16)29-18-6-9-28-10-7-18/h1-5,8,12,18-20,24,26H,6-7,9-11,13-14H2,(H,25,27)/t19-,20+/m0/s1.
What are the key properties of N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide?
N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 1.44, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide is sourced from PubChem (CID 118929979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).