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

C33H39N3O5S — CID 118680925

IUPAC(1R,6S)-3-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-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(CC1COCCO1)C2
InChIInChI=1S/C33H39N3O5S/c1-21-4-3-5-28(29-20-42-32(34-29)36-11-9-33(31(37)38)14-25(33)16-36)30(21)41-18-24-7-6-23-15-35(10-8-27(23)22(24)2)17-26-19-39-12-13-40-26/h3-7,20,25-26H,8-19H2,1-2H3,(H,37,38)/t25-,26?,33+/m0/s1
InChIKeyHWLIGUMMKZVETE-KNOIUALASA-N
MW589.76 g/mol
LogP5.08
Rot. Bonds8

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

(1R,6S)-3-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid (PubChem CID 118680925) has the molecular formula C33H39N3O5S and a molecular weight of 589.76 g/mol. Its IUPAC name is (1R,6S)-3-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-3-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
PubChem CID118680925
Molecular FormulaC33H39N3O5S
Molecular Weight589.76 g/mol
Exact Mass589.26
IUPAC Name(1R,6S)-3-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-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(CC1COCCO1)C2
InChIInChI=1S/C33H39N3O5S/c1-21-4-3-5-28(29-20-42-32(34-29)36-11-9-33(31(37)38)14-25(33)16-36)30(21)41-18-24-7-6-23-15-35(10-8-27(23)22(24)2)17-26-19-39-12-13-40-26/h3-7,20,25-26H,8-19H2,1-2H3,(H,37,38)/t25-,26?,33+/m0/s1
InChIKeyHWLIGUMMKZVETE-KNOIUALASA-N
XLogP5.08
TPSA84.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.76
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,6S)-3-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-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-[2-[[2-(1,4-dioxan-2-ylmethyl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The IUPAC name of (1R,6S)-3-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid (CID 118680925) is (1R,6S)-3-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid.
What is the SMILES notation for (1R,6S)-3-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The canonical SMILES for (1R,6S)-3-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-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(CC1COCCO1)C2.
What is the InChIKey of (1R,6S)-3-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The InChIKey is HWLIGUMMKZVETE-KNOIUALASA-N. The full InChI is InChI=1S/C33H39N3O5S/c1-21-4-3-5-28(29-20-42-32(34-29)36-11-9-33(31(37)38)14-25(33)16-36)30(21)41-18-24-7-6-23-15-35(10-8-27(23)22(24)2)17-26-19-39-12-13-40-26/h3-7,20,25-26H,8-19H2,1-2H3,(H,37,38)/t25-,26?,33+/m0/s1.
What are the key properties of (1R,6S)-3-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
(1R,6S)-3-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid has a molecular weight of 589.76 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-3-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid is sourced from PubChem (CID 118680925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).