(3R)-3-[[[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-ol

C28H41N3O2 — CID 11070421

IUPAC(3R)-3-[[[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-ol
SMILESCC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC[C@H]1Cc2ccc(O)cc2CN1
InChIInChI=1S/C28H41N3O2/c1-19(2)27(30-16-24-12-21-8-9-26(33)13-22(21)15-29-24)18-31-11-10-28(4,20(3)17-31)23-6-5-7-25(32)14-23/h5-9,13-14,19-20,24,27,29-30,32-33H,10-12,15-18H2,1-4H3/t20-,24+,27+,28+/m0/s1
InChIKeyLJPJZWBRUZUDAA-BZPPDAAYSA-N
MW451.66 g/mol
LogP4.03
Rot. Bonds7

About (3R)-3-[[[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-ol

(3R)-3-[[[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-ol (PubChem CID 11070421) has the molecular formula C28H41N3O2 and a molecular weight of 451.66 g/mol. Its IUPAC name is (3R)-3-[[[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-ol.

Molecular Properties

Compound Name(3R)-3-[[[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-ol
PubChem CID11070421
Molecular FormulaC28H41N3O2
Molecular Weight451.66 g/mol
Exact Mass451.32
IUPAC Name(3R)-3-[[[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-ol
SMILESCC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC[C@H]1Cc2ccc(O)cc2CN1
InChIInChI=1S/C28H41N3O2/c1-19(2)27(30-16-24-12-21-8-9-26(33)13-22(21)15-29-24)18-31-11-10-28(4,20(3)17-31)23-6-5-7-25(32)14-23/h5-9,13-14,19-20,24,27,29-30,32-33H,10-12,15-18H2,1-4H3/t20-,24+,27+,28+/m0/s1
InChIKeyLJPJZWBRUZUDAA-BZPPDAAYSA-N
XLogP4.03
TPSA67.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.66
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[[[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-ol with MolForge

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Related Compounds

Higenamine
CID 114840
(-)-Higenamine
CID 440927
Jdtic
CID 9956146
(R)-(+)-Higenamine
CID 440988
AT-076
CID 91938095
1-Benzyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline
CID 177511
(RS)-norcoclaurinium
CID 44229138
SL-3111
CID 9909743
(3R)-2-(N,N-Dimethylglycyl)-7-hydroxy-N-((1S)-1-{[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl}-2-methylpropyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide
CID 10951763
(R)-N-((S)-1-((3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl)-3-methylbutan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 11091606
3-((2R,3R,7S,9aS)-2,3-dimethyl-7-phenyl-octahydro-1H-quinolizin-2-yl)phenol
CID 16094343
3-[(7R,8R,9aR)-7,8-dimethyl-2-[(2-methylphenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol
CID 16094367

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-ol?
The IUPAC name of (3R)-3-[[[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-ol (CID 11070421) is (3R)-3-[[[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-ol.
What is the SMILES notation for (3R)-3-[[[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-ol?
The canonical SMILES for (3R)-3-[[[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-ol is CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC[C@H]1Cc2ccc(O)cc2CN1.
What is the InChIKey of (3R)-3-[[[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-ol?
The InChIKey is LJPJZWBRUZUDAA-BZPPDAAYSA-N. The full InChI is InChI=1S/C28H41N3O2/c1-19(2)27(30-16-24-12-21-8-9-26(33)13-22(21)15-29-24)18-31-11-10-28(4,20(3)17-31)23-6-5-7-25(32)14-23/h5-9,13-14,19-20,24,27,29-30,32-33H,10-12,15-18H2,1-4H3/t20-,24+,27+,28+/m0/s1.
What are the key properties of (3R)-3-[[[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-ol?
(3R)-3-[[[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-ol has a molecular weight of 451.66 g/mol, XLogP of 4.03, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-ol is sourced from PubChem (CID 11070421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).