(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methyl-4-pyridin-4-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C26H36N4O2 — CID 127050866

IUPAC(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methyl-4-pyridin-4-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(C)[C@@H](CN1CCC(C)(c2ccncc2)CC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1
InChIInChI=1S/C26H36N4O2/c1-18(2)24(17-30-12-8-26(3,9-13-30)21-6-10-27-11-7-21)29-25(32)23-15-19-4-5-22(31)14-20(19)16-28-23/h4-7,10-11,14,18,23-24,28,31H,8-9,12-13,15-17H2,1-3H3,(H,29,32)/t23-,24-/m1/s1
InChIKeyLKBDUVOAOMZVBF-DNQXCXABSA-N
MW436.60 g/mol
LogP3.00
Rot. Bonds6

About (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methyl-4-pyridin-4-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methyl-4-pyridin-4-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 127050866) has the molecular formula C26H36N4O2 and a molecular weight of 436.60 g/mol. Its IUPAC name is (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methyl-4-pyridin-4-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methyl-4-pyridin-4-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID127050866
Molecular FormulaC26H36N4O2
Molecular Weight436.60 g/mol
Exact Mass436.28
IUPAC Name(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methyl-4-pyridin-4-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(C)[C@@H](CN1CCC(C)(c2ccncc2)CC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1
InChIInChI=1S/C26H36N4O2/c1-18(2)24(17-30-12-8-26(3,9-13-30)21-6-10-27-11-7-21)29-25(32)23-15-19-4-5-22(31)14-20(19)16-28-23/h4-7,10-11,14,18,23-24,28,31H,8-9,12-13,15-17H2,1-3H3,(H,29,32)/t23-,24-/m1/s1
InChIKeyLKBDUVOAOMZVBF-DNQXCXABSA-N
XLogP3.00
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methyl-4-pyridin-4-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide with MolForge

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Related Compounds

N-[1-[4-(3-hydroxyphenyl)-4-methylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride
CID 118239172
(3R)-N-[1-[4-(dimethylamino)piperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 139433199
(3R)-N-[(2S)-1-[(3R,4R)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 134355586
(3R)-N-[1-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 134347874
(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-thiophen-3-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 127052130
(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3R)-3-[[[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 160680459
(3R)-N-[(2R)-1-[4-(2,3-dihydroindol-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 130324271
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-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)-7-hydroxy-N-[(2S)-1-[(3R)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;trihydrochloride
CID 71682006
(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
N-[(2S)-3-methyl-1-(3-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 134347990

Frequently Asked Questions

What is the IUPAC name of (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methyl-4-pyridin-4-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methyl-4-pyridin-4-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 127050866) is (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methyl-4-pyridin-4-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methyl-4-pyridin-4-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methyl-4-pyridin-4-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CC(C)[C@@H](CN1CCC(C)(c2ccncc2)CC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1.
What is the InChIKey of (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methyl-4-pyridin-4-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is LKBDUVOAOMZVBF-DNQXCXABSA-N. The full InChI is InChI=1S/C26H36N4O2/c1-18(2)24(17-30-12-8-26(3,9-13-30)21-6-10-27-11-7-21)29-25(32)23-15-19-4-5-22(31)14-20(19)16-28-23/h4-7,10-11,14,18,23-24,28,31H,8-9,12-13,15-17H2,1-3H3,(H,29,32)/t23-,24-/m1/s1.
What are the key properties of (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methyl-4-pyridin-4-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methyl-4-pyridin-4-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 436.60 g/mol, XLogP of 3.00, 6 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)-3-methyl-1-(4-methyl-4-pyridin-4-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 127050866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).