(1S,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid

C33H39N3O4S — CID 118681014

IUPAC(1S,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2)CCN(C2CCOCC2)C3)c(-c2csc(N3C[C@H]4CC[C@@H](C3)C4C(=O)O)n2)c1
InChIInChI=1S/C33H39N3O4S/c1-21-2-7-30(40-19-22-3-4-24-16-35(11-8-23(24)15-22)27-9-12-39-13-10-27)28(14-21)29-20-41-33(34-29)36-17-25-5-6-26(18-36)31(25)32(37)38/h2-4,7,14-15,20,25-27,31H,5-6,8-13,16-19H2,1H3,(H,37,38)/t25-,26+,31?
InChIKeyZXAOCWRAKJDQPS-PUEMECIWSA-N
MW573.76 g/mol
LogP5.78
Rot. Bonds7

About (1S,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid

(1S,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 118681014) has the molecular formula C33H39N3O4S and a molecular weight of 573.76 g/mol. Its IUPAC name is (1S,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID118681014
Molecular FormulaC33H39N3O4S
Molecular Weight573.76 g/mol
Exact Mass573.27
IUPAC Name(1S,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2)CCN(C2CCOCC2)C3)c(-c2csc(N3C[C@H]4CC[C@@H](C3)C4C(=O)O)n2)c1
InChIInChI=1S/C33H39N3O4S/c1-21-2-7-30(40-19-22-3-4-24-16-35(11-8-23(24)15-22)27-9-12-39-13-10-27)28(14-21)29-20-41-33(34-29)36-17-25-5-6-26(18-36)31(25)32(37)38/h2-4,7,14-15,20,25-27,31H,5-6,8-13,16-19H2,1H3,(H,37,38)/t25-,26+,31?
InChIKeyZXAOCWRAKJDQPS-PUEMECIWSA-N
XLogP5.78
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.76
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1S,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 118681014) is (1S,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1S,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is Cc1ccc(OCc2ccc3c(c2)CCN(C2CCOCC2)C3)c(-c2csc(N3C[C@H]4CC[C@@H](C3)C4C(=O)O)n2)c1.
What is the InChIKey of (1S,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is ZXAOCWRAKJDQPS-PUEMECIWSA-N. The full InChI is InChI=1S/C33H39N3O4S/c1-21-2-7-30(40-19-22-3-4-24-16-35(11-8-23(24)15-22)27-9-12-39-13-10-27)28(14-21)29-20-41-33(34-29)36-17-25-5-6-26(18-36)31(25)32(37)38/h2-4,7,14-15,20,25-27,31H,5-6,8-13,16-19H2,1H3,(H,37,38)/t25-,26+,31?.
What are the key properties of (1S,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
(1S,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 573.76 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 118681014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).