(3S)-1-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylic acid

C32H39N3O4S — CID 145004369

IUPAC(3S)-1-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylic acid
SMILESCc1cc(COc2c(C)cccc2-c2csc(N3CCC[C@H](C(=O)O)C3)n2)cc2c1CN(C1CCOCC1)CC2
InChIInChI=1S/C32H39N3O4S/c1-21-5-3-7-27(29-20-40-32(33-29)35-11-4-6-25(17-35)31(36)37)30(21)39-19-23-15-22(2)28-18-34(12-8-24(28)16-23)26-9-13-38-14-10-26/h3,5,7,15-16,20,25-26H,4,6,8-14,17-19H2,1-2H3,(H,36,37)/t25-/m0/s1
InChIKeyYAHZFLJUUJCFIU-VWLOTQADSA-N
MW561.75 g/mol
LogP5.84
Rot. Bonds7

About (3S)-1-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylic acid

(3S)-1-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylic acid (PubChem CID 145004369) has the molecular formula C32H39N3O4S and a molecular weight of 561.75 g/mol. Its IUPAC name is (3S)-1-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylic acid
PubChem CID145004369
Molecular FormulaC32H39N3O4S
Molecular Weight561.75 g/mol
Exact Mass561.27
IUPAC Name(3S)-1-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylic acid
SMILESCc1cc(COc2c(C)cccc2-c2csc(N3CCC[C@H](C(=O)O)C3)n2)cc2c1CN(C1CCOCC1)CC2
InChIInChI=1S/C32H39N3O4S/c1-21-5-3-7-27(29-20-40-32(33-29)35-11-4-6-25(17-35)31(36)37)30(21)39-19-23-15-22(2)28-18-34(12-8-24(28)16-23)26-9-13-38-14-10-26/h3,5,7,15-16,20,25-26H,4,6,8-14,17-19H2,1-2H3,(H,36,37)/t25-/m0/s1
InChIKeyYAHZFLJUUJCFIU-VWLOTQADSA-N
XLogP5.84
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.75
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-1-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylic acid (CID 145004369) is (3S)-1-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylic acid is Cc1cc(COc2c(C)cccc2-c2csc(N3CCC[C@H](C(=O)O)C3)n2)cc2c1CN(C1CCOCC1)CC2.
What is the InChIKey of (3S)-1-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylic acid?
The InChIKey is YAHZFLJUUJCFIU-VWLOTQADSA-N. The full InChI is InChI=1S/C32H39N3O4S/c1-21-5-3-7-27(29-20-40-32(33-29)35-11-4-6-25(17-35)31(36)37)30(21)39-19-23-15-22(2)28-18-34(12-8-24(28)16-23)26-9-13-38-14-10-26/h3,5,7,15-16,20,25-26H,4,6,8-14,17-19H2,1-2H3,(H,36,37)/t25-/m0/s1.
What are the key properties of (3S)-1-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylic acid?
(3S)-1-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylic acid has a molecular weight of 561.75 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 145004369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).