(3S,4S)-3-methyl-1-[4-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid

C33H41N3O4S — CID 118681066

IUPAC(3S,4S)-3-methyl-1-[4-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
SMILESCc1ccc(OCc2cc(C)c3c(c2)CCN(C2CCOCC2)C3)c(-c2csc(N3CC[C@H](C(=O)O)[C@H](C)C3)n2)c1
InChIInChI=1S/C33H41N3O4S/c1-21-4-5-31(28(14-21)30-20-41-33(34-30)36-11-7-27(32(37)38)23(3)17-36)40-19-24-15-22(2)29-18-35(10-6-25(29)16-24)26-8-12-39-13-9-26/h4-5,14-16,20,23,26-27H,6-13,17-19H2,1-3H3,(H,37,38)/t23-,27+/m1/s1
InChIKeyHSXXJACPIULSTJ-KCWPFWIISA-N
MW575.78 g/mol
LogP6.09
Rot. Bonds7

About (3S,4S)-3-methyl-1-[4-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid

(3S,4S)-3-methyl-1-[4-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid (PubChem CID 118681066) has the molecular formula C33H41N3O4S and a molecular weight of 575.78 g/mol. Its IUPAC name is (3S,4S)-3-methyl-1-[4-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-methyl-1-[4-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
PubChem CID118681066
Molecular FormulaC33H41N3O4S
Molecular Weight575.78 g/mol
Exact Mass575.28
IUPAC Name(3S,4S)-3-methyl-1-[4-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
SMILESCc1ccc(OCc2cc(C)c3c(c2)CCN(C2CCOCC2)C3)c(-c2csc(N3CC[C@H](C(=O)O)[C@H](C)C3)n2)c1
InChIInChI=1S/C33H41N3O4S/c1-21-4-5-31(28(14-21)30-20-41-33(34-30)36-11-7-27(32(37)38)23(3)17-36)40-19-24-15-22(2)29-18-35(10-6-25(29)16-24)26-8-12-39-13-9-26/h4-5,14-16,20,23,26-27H,6-13,17-19H2,1-3H3,(H,37,38)/t23-,27+/m1/s1
InChIKeyHSXXJACPIULSTJ-KCWPFWIISA-N
XLogP6.09
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.78
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S,4S)-3-methyl-1-[4-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-methyl-1-[4-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-3-methyl-1-[4-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid (CID 118681066) is (3S,4S)-3-methyl-1-[4-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-methyl-1-[4-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-3-methyl-1-[4-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid is Cc1ccc(OCc2cc(C)c3c(c2)CCN(C2CCOCC2)C3)c(-c2csc(N3CC[C@H](C(=O)O)[C@H](C)C3)n2)c1.
What is the InChIKey of (3S,4S)-3-methyl-1-[4-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The InChIKey is HSXXJACPIULSTJ-KCWPFWIISA-N. The full InChI is InChI=1S/C33H41N3O4S/c1-21-4-5-31(28(14-21)30-20-41-33(34-30)36-11-7-27(32(37)38)23(3)17-36)40-19-24-15-22(2)29-18-35(10-6-25(29)16-24)26-8-12-39-13-9-26/h4-5,14-16,20,23,26-27H,6-13,17-19H2,1-3H3,(H,37,38)/t23-,27+/m1/s1.
What are the key properties of (3S,4S)-3-methyl-1-[4-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
(3S,4S)-3-methyl-1-[4-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid has a molecular weight of 575.78 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-methyl-1-[4-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118681066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).