(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

C26H39Cl3N4O3 — CID 71682006

IUPAC(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
SMILESCC(C)[C@@H](CN1CCN(c2cccc(O)c2)[C@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1.Cl.Cl.Cl
InChIInChI=1S/C26H36N4O3.3ClH/c1-17(2)25(28-26(33)24-12-19-7-8-23(32)11-20(19)14-27-24)16-29-9-10-30(18(3)15-29)21-5-4-6-22(31)13-21;;;/h4-8,11,13,17-18,24-25,27,31-32H,9-10,12,14-16H2,1-3H3,(H,28,33);3*1H/t18-,24-,25-;;;/m1.../s1
InChIKeyCRPVXVNXTVQKSL-FIWVELLJSA-N
MW561.98 g/mol
LogP3.73
Rot. Bonds6

About (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

(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 (PubChem CID 71682006) has the molecular formula C26H39Cl3N4O3 and a molecular weight of 561.98 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71682006
Molecular FormulaC26H39Cl3N4O3
Molecular Weight561.98 g/mol
Exact Mass560.21
IUPAC Name(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
SMILESCC(C)[C@@H](CN1CCN(c2cccc(O)c2)[C@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1.Cl.Cl.Cl
InChIInChI=1S/C26H36N4O3.3ClH/c1-17(2)25(28-26(33)24-12-19-7-8-23(32)11-20(19)14-27-24)16-29-9-10-30(18(3)15-29)21-5-4-6-22(31)13-21;;;/h4-8,11,13,17-18,24-25,27,31-32H,9-10,12,14-16H2,1-3H3,(H,28,33);3*1H/t18-,24-,25-;;;/m1.../s1
InChIKeyCRPVXVNXTVQKSL-FIWVELLJSA-N
XLogP3.73
TPSA88.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.98
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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-(dimethylamino)piperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 139433199
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-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 134347874
(3R)-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)-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
N-[(2S)-3-methyl-1-(3-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 134347990
(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)-3-methyl-1-(4-methyl-4-pyridin-4-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 127050866
(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
N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(4-methoxyphenoxy)benzamide;dihydrochloride
CID 71682619

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H](CN1CCN(c2cccc(O)c2)[C@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1.Cl.Cl.Cl.
What is the InChIKey of (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?
The InChIKey is CRPVXVNXTVQKSL-FIWVELLJSA-N. The full InChI is InChI=1S/C26H36N4O3.3ClH/c1-17(2)25(28-26(33)24-12-19-7-8-23(32)11-20(19)14-27-24)16-29-9-10-30(18(3)15-29)21-5-4-6-22(31)13-21;;;/h4-8,11,13,17-18,24-25,27,31-32H,9-10,12,14-16H2,1-3H3,(H,28,33);3*1H/t18-,24-,25-;;;/m1.../s1.
What are the key properties of (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?
(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 has a molecular weight of 561.98 g/mol, XLogP of 3.73, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71682006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).