N-[(2R)-2-hydroxy-2-(7-hydroxy-3,4-dihydroisoquinolin-3-yl)ethyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide

C29H32N4O4 — CID 175866501

IUPACN-[(2R)-2-hydroxy-2-(7-hydroxy-3,4-dihydroisoquinolin-3-yl)ethyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide
SMILESO=C(NC[C@@H](O)C1Cc2ccc(O)cc2C=N1)c1ccc(OC2CCN(Cc3ccncc3)CC2)cc1
InChIInChI=1S/C29H32N4O4/c34-24-4-1-22-16-27(31-17-23(22)15-24)28(35)18-32-29(36)21-2-5-25(6-3-21)37-26-9-13-33(14-10-26)19-20-7-11-30-12-8-20/h1-8,11-12,15,17,26-28,34-35H,9-10,13-14,16,18-19H2,(H,32,36)/t27?,28-/m1/s1
InChIKeyNWIHRHVHYFPTTM-PLYLYKGUSA-N
MW500.60 g/mol
LogP2.97
Rot. Bonds8

About N-[(2R)-2-hydroxy-2-(7-hydroxy-3,4-dihydroisoquinolin-3-yl)ethyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide

N-[(2R)-2-hydroxy-2-(7-hydroxy-3,4-dihydroisoquinolin-3-yl)ethyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide (PubChem CID 175866501) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is N-[(2R)-2-hydroxy-2-(7-hydroxy-3,4-dihydroisoquinolin-3-yl)ethyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide.

Molecular Properties

Compound NameN-[(2R)-2-hydroxy-2-(7-hydroxy-3,4-dihydroisoquinolin-3-yl)ethyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide
PubChem CID175866501
Molecular FormulaC29H32N4O4
Molecular Weight500.60 g/mol
Exact Mass500.24
IUPAC NameN-[(2R)-2-hydroxy-2-(7-hydroxy-3,4-dihydroisoquinolin-3-yl)ethyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide
SMILESO=C(NC[C@@H](O)C1Cc2ccc(O)cc2C=N1)c1ccc(OC2CCN(Cc3ccncc3)CC2)cc1
InChIInChI=1S/C29H32N4O4/c34-24-4-1-22-16-27(31-17-23(22)15-24)28(35)18-32-29(36)21-2-5-25(6-3-21)37-26-9-13-33(14-10-26)19-20-7-11-30-12-8-20/h1-8,11-12,15,17,26-28,34-35H,9-10,13-14,16,18-19H2,(H,32,36)/t27?,28-/m1/s1
InChIKeyNWIHRHVHYFPTTM-PLYLYKGUSA-N
XLogP2.97
TPSA107.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide
CID 162458285
N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide
CID 159233964
N-(pyridin-4-ylmethyl)-4-[1-(thiophen-2-ylmethyl)piperidin-4-yl]oxybenzamide
CID 42198673
4-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide
CID 42292182
4-[[4-(4-methylphenoxy)piperidin-1-yl]methyl]pyridine
CID 90245740
N-[(2S)-3-ethoxy-2-hydroxypropyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxybenzamide
CID 51903313
N-(4-hydroxycyclohexyl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide
CID 25287963
3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 97279626
4-[1-[(2S)-4-methylsulfanylbutan-2-yl]piperidin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide
CID 25299380
4-N-phenyl-1-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzene-1,4-dicarboxamide
CID 167930415
N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-oxo-1H-pyridine-3-carboxamide
CID 91598878
N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-4-(piperidin-1-ylmethyl)benzamide
CID 53277962

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxy-2-(7-hydroxy-3,4-dihydroisoquinolin-3-yl)ethyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide?
The IUPAC name of N-[(2R)-2-hydroxy-2-(7-hydroxy-3,4-dihydroisoquinolin-3-yl)ethyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide (CID 175866501) is N-[(2R)-2-hydroxy-2-(7-hydroxy-3,4-dihydroisoquinolin-3-yl)ethyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide.
What is the SMILES notation for N-[(2R)-2-hydroxy-2-(7-hydroxy-3,4-dihydroisoquinolin-3-yl)ethyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide?
The canonical SMILES for N-[(2R)-2-hydroxy-2-(7-hydroxy-3,4-dihydroisoquinolin-3-yl)ethyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide is O=C(NC[C@@H](O)C1Cc2ccc(O)cc2C=N1)c1ccc(OC2CCN(Cc3ccncc3)CC2)cc1.
What is the InChIKey of N-[(2R)-2-hydroxy-2-(7-hydroxy-3,4-dihydroisoquinolin-3-yl)ethyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide?
The InChIKey is NWIHRHVHYFPTTM-PLYLYKGUSA-N. The full InChI is InChI=1S/C29H32N4O4/c34-24-4-1-22-16-27(31-17-23(22)15-24)28(35)18-32-29(36)21-2-5-25(6-3-21)37-26-9-13-33(14-10-26)19-20-7-11-30-12-8-20/h1-8,11-12,15,17,26-28,34-35H,9-10,13-14,16,18-19H2,(H,32,36)/t27?,28-/m1/s1.
What are the key properties of N-[(2R)-2-hydroxy-2-(7-hydroxy-3,4-dihydroisoquinolin-3-yl)ethyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide?
N-[(2R)-2-hydroxy-2-(7-hydroxy-3,4-dihydroisoquinolin-3-yl)ethyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide has a molecular weight of 500.60 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-hydroxy-2-(7-hydroxy-3,4-dihydroisoquinolin-3-yl)ethyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide is sourced from PubChem (CID 175866501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).