(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

C29H40N2O3 — CID 58408526

IUPAC(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
SMILESCC(C)[C@H](CC(=O)[C@H]1Cc2ccc(O)cc2CN1)CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIInChI=1S/C29H40N2O3/c1-19(2)23(14-28(34)27-13-21-8-9-26(33)12-22(21)16-30-27)18-31-11-10-29(4,20(3)17-31)24-6-5-7-25(32)15-24/h5-9,12,15,19-20,23,27,30,32-33H,10-11,13-14,16-18H2,1-4H3/t20-,23+,27+,29+/m0/s1
InChIKeyZUHWYYKWDRXTRE-ZDGQEMPXSA-N
MW464.65 g/mol
LogP4.64
Rot. Bonds7

About (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

(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 (PubChem CID 58408526) has the molecular formula C29H40N2O3 and a molecular weight of 464.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58408526
Molecular FormulaC29H40N2O3
Molecular Weight464.65 g/mol
Exact Mass464.30
IUPAC Name(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
SMILESCC(C)[C@H](CC(=O)[C@H]1Cc2ccc(O)cc2CN1)CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIInChI=1S/C29H40N2O3/c1-19(2)23(14-28(34)27-13-21-8-9-26(33)12-22(21)16-30-27)18-31-11-10-29(4,20(3)17-31)24-6-5-7-25(32)15-24/h5-9,12,15,19-20,23,27,30,32-33H,10-11,13-14,16-18H2,1-4H3/t20-,23+,27+,29+/m0/s1
InChIKeyZUHWYYKWDRXTRE-ZDGQEMPXSA-N
XLogP4.64
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.65
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@H](CC(=O)[C@H]1Cc2ccc(O)cc2CN1)CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1.
What is the InChIKey of (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?
The InChIKey is ZUHWYYKWDRXTRE-ZDGQEMPXSA-N. The full InChI is InChI=1S/C29H40N2O3/c1-19(2)23(14-28(34)27-13-21-8-9-26(33)12-22(21)16-30-27)18-31-11-10-29(4,20(3)17-31)24-6-5-7-25(32)15-24/h5-9,12,15,19-20,23,27,30,32-33H,10-11,13-14,16-18H2,1-4H3/t20-,23+,27+,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 464.65 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58408526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).