(3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4S)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxamide

C31H45N3O3 — CID 53339293

IUPAC(3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4S)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC[C@H](C)[C@@H](CN1CC[C@](C)(c2cccc(OC)c2)[C@@H](C)C1)NC(=O)[C@@]1(C)Cc2ccc(O)cc2CN1
InChIInChI=1S/C31H45N3O3/c1-7-21(2)28(33-29(36)31(5)17-23-11-12-26(35)15-24(23)18-32-31)20-34-14-13-30(4,22(3)19-34)25-9-8-10-27(16-25)37-6/h8-12,15-16,21-22,28,32,35H,7,13-14,17-20H2,1-6H3,(H,33,36)/t21-,22-,28+,30-,31+/m0/s1
InChIKeyDAJWTURPBVTSIB-ISKAXAHMSA-N
MW507.72 g/mol
LogP4.64
Rot. Bonds8

About (3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4S)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4S)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 53339293) has the molecular formula C31H45N3O3 and a molecular weight of 507.72 g/mol. Its IUPAC name is (3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4S)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4S)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID53339293
Molecular FormulaC31H45N3O3
Molecular Weight507.72 g/mol
Exact Mass507.35
IUPAC Name(3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4S)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC[C@H](C)[C@@H](CN1CC[C@](C)(c2cccc(OC)c2)[C@@H](C)C1)NC(=O)[C@@]1(C)Cc2ccc(O)cc2CN1
InChIInChI=1S/C31H45N3O3/c1-7-21(2)28(33-29(36)31(5)17-23-11-12-26(35)15-24(23)18-32-31)20-34-14-13-30(4,22(3)19-34)25-9-8-10-27(16-25)37-6/h8-12,15-16,21-22,28,32,35H,7,13-14,17-20H2,1-6H3,(H,33,36)/t21-,22-,28+,30-,31+/m0/s1
InChIKeyDAJWTURPBVTSIB-ISKAXAHMSA-N
XLogP4.64
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.72
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4S)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

(3R)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24822623
(3R)-3-[[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]carbamoyl]-7-methoxy-3-methyl-1,4-dihydroisoquinoline-2-carboxylic acid
CID 67458551
3-(4-hydroxyphenyl)-N-[(2S)-1-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]propanamide
CID 10320936
(3R,4S)-1-ethyl-4-(3-methoxyphenyl)-3,4-dimethylpiperidine
CID 18393824
(3S)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isochromene-3-carboxamide
CID 11619680
(3S)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isothiochromene-3-carboxamide;hydrochloride
CID 46867667
2-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]acetamide;dihydrochloride
CID 24823927
(3S)-3-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-1-[(3R)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]-4-methylpentan-1-one
CID 58408526
7-fluoro-N-[1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 123279163
(3R)-7-(2-fluoroethoxy)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 118726848
3-(3-hydroxyphenyl)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]propanamide
CID 10765475
(3R)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2-oxo-3,4-dihydro-1H-isothiochromene-3-carboxamide
CID 11627170

Frequently Asked Questions

What is the IUPAC name of (3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4S)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4S)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxamide (CID 53339293) is (3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4S)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4S)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4S)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxamide is CC[C@H](C)[C@@H](CN1CC[C@](C)(c2cccc(OC)c2)[C@@H](C)C1)NC(=O)[C@@]1(C)Cc2ccc(O)cc2CN1.
What is the InChIKey of (3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4S)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is DAJWTURPBVTSIB-ISKAXAHMSA-N. The full InChI is InChI=1S/C31H45N3O3/c1-7-21(2)28(33-29(36)31(5)17-23-11-12-26(35)15-24(23)18-32-31)20-34-14-13-30(4,22(3)19-34)25-9-8-10-27(16-25)37-6/h8-12,15-16,21-22,28,32,35H,7,13-14,17-20H2,1-6H3,(H,33,36)/t21-,22-,28+,30-,31+/m0/s1.
What are the key properties of (3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4S)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4S)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 507.72 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4S)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 53339293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).