(1R,6S)-3-[4-[3-methyl-2-[[5-methyl-2-(oxan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid

C33H39N3O4S — CID 118680926

IUPAC(1R,6S)-3-[4-[3-methyl-2-[[5-methyl-2-(oxan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
SMILESCc1cccc(-c2csc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)c1OCc1ccc2c(c1C)CCN(C1CCCOC1)C2
InChIInChI=1S/C33H39N3O4S/c1-21-5-3-7-28(29-20-41-32(34-29)36-13-11-33(31(37)38)15-25(33)17-36)30(21)40-18-24-9-8-23-16-35(12-10-27(23)22(24)2)26-6-4-14-39-19-26/h3,5,7-9,20,25-26H,4,6,10-19H2,1-2H3,(H,37,38)/t25-,26?,33+/m0/s1
InChIKeyHWODZDSCGGTLKH-KNOIUALASA-N
MW573.76 g/mol
LogP5.84
Rot. Bonds7

About (1R,6S)-3-[4-[3-methyl-2-[[5-methyl-2-(oxan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid

(1R,6S)-3-[4-[3-methyl-2-[[5-methyl-2-(oxan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid (PubChem CID 118680926) has the molecular formula C33H39N3O4S and a molecular weight of 573.76 g/mol. Its IUPAC name is (1R,6S)-3-[4-[3-methyl-2-[[5-methyl-2-(oxan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-3-[4-[3-methyl-2-[[5-methyl-2-(oxan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
PubChem CID118680926
Molecular FormulaC33H39N3O4S
Molecular Weight573.76 g/mol
Exact Mass573.27
IUPAC Name(1R,6S)-3-[4-[3-methyl-2-[[5-methyl-2-(oxan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
SMILESCc1cccc(-c2csc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)c1OCc1ccc2c(c1C)CCN(C1CCCOC1)C2
InChIInChI=1S/C33H39N3O4S/c1-21-5-3-7-28(29-20-41-32(34-29)36-13-11-33(31(37)38)15-25(33)17-36)30(21)40-18-24-9-8-23-16-35(12-10-27(23)22(24)2)26-6-4-14-39-19-26/h3,5,7-9,20,25-26H,4,6,10-19H2,1-2H3,(H,37,38)/t25-,26?,33+/m0/s1
InChIKeyHWODZDSCGGTLKH-KNOIUALASA-N
XLogP5.84
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 ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,6S)-3-[4-[3-methyl-2-[[5-methyl-2-(oxan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-3-[4-[3-methyl-2-[[5-methyl-2-(oxan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The IUPAC name of (1R,6S)-3-[4-[3-methyl-2-[[5-methyl-2-(oxan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid (CID 118680926) is (1R,6S)-3-[4-[3-methyl-2-[[5-methyl-2-(oxan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid.
What is the SMILES notation for (1R,6S)-3-[4-[3-methyl-2-[[5-methyl-2-(oxan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The canonical SMILES for (1R,6S)-3-[4-[3-methyl-2-[[5-methyl-2-(oxan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid is Cc1cccc(-c2csc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)c1OCc1ccc2c(c1C)CCN(C1CCCOC1)C2.
What is the InChIKey of (1R,6S)-3-[4-[3-methyl-2-[[5-methyl-2-(oxan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The InChIKey is HWODZDSCGGTLKH-KNOIUALASA-N. The full InChI is InChI=1S/C33H39N3O4S/c1-21-5-3-7-28(29-20-41-32(34-29)36-13-11-33(31(37)38)15-25(33)17-36)30(21)40-18-24-9-8-23-16-35(12-10-27(23)22(24)2)26-6-4-14-39-19-26/h3,5,7-9,20,25-26H,4,6,10-19H2,1-2H3,(H,37,38)/t25-,26?,33+/m0/s1.
What are the key properties of (1R,6S)-3-[4-[3-methyl-2-[[5-methyl-2-(oxan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
(1R,6S)-3-[4-[3-methyl-2-[[5-methyl-2-(oxan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid has a molecular weight of 573.76 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 (1R,6S)-3-[4-[3-methyl-2-[[5-methyl-2-(oxan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid is sourced from PubChem (CID 118680926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).