(3S)-2-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-piperidin-1-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C26H32N2O4 — CID 10574947

IUPAC(3S)-2-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-piperidin-1-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)N1CCCCC1
InChIInChI=1S/C26H32N2O4/c1-17-12-21(29)13-18(2)22(17)15-23(27-10-6-3-7-11-27)25(30)28-16-20-9-5-4-8-19(20)14-24(28)26(31)32/h4-5,8-9,12-13,23-24,29H,3,6-7,10-11,14-16H2,1-2H3,(H,31,32)/t23-,24-/m0/s1
InChIKeyQMMIRGCJXAXRAM-ZEQRLZLVSA-N
MW436.55 g/mol
LogP3.44
Rot. Bonds5

About (3S)-2-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-piperidin-1-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-piperidin-1-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 10574947) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is (3S)-2-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-piperidin-1-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-piperidin-1-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID10574947
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name(3S)-2-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-piperidin-1-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)N1CCCCC1
InChIInChI=1S/C26H32N2O4/c1-17-12-21(29)13-18(2)22(17)15-23(27-10-6-3-7-11-27)25(30)28-16-20-9-5-4-8-19(20)14-24(28)26(31)32/h4-5,8-9,12-13,23-24,29H,3,6-7,10-11,14-16H2,1-2H3,(H,31,32)/t23-,24-/m0/s1
InChIKeyQMMIRGCJXAXRAM-ZEQRLZLVSA-N
XLogP3.44
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-piperidin-1-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-piperidin-1-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 10574947) is (3S)-2-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-piperidin-1-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-piperidin-1-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-piperidin-1-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)N1CCCCC1.
What is the InChIKey of (3S)-2-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-piperidin-1-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is QMMIRGCJXAXRAM-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-17-12-21(29)13-18(2)22(17)15-23(27-10-6-3-7-11-27)25(30)28-16-20-9-5-4-8-19(20)14-24(28)26(31)32/h4-5,8-9,12-13,23-24,29H,3,6-7,10-11,14-16H2,1-2H3,(H,31,32)/t23-,24-/m0/s1.
What are the key properties of (3S)-2-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-piperidin-1-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-piperidin-1-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 436.55 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-piperidin-1-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 10574947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).