3-methyl-2-[6-[3-methyl-2-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid

C35H35N5O3S — CID 66547350

IUPAC3-methyl-2-[6-[3-methyl-2-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid
SMILESCc1cccc(-c2cccc(-c3ncc(C(=O)O)n3C)n2)c1OCc1ccc2c(c1)CCN(Cc1nc3c(s1)CCCC3)C2
InChIInChI=1S/C35H35N5O3S/c1-22-7-5-8-26(27-10-6-11-29(37-27)34-36-18-30(35(41)42)39(34)2)33(22)43-21-23-13-14-25-19-40(16-15-24(25)17-23)20-32-38-28-9-3-4-12-31(28)44-32/h5-8,10-11,13-14,17-18H,3-4,9,12,15-16,19-21H2,1-2H3,(H,41,42)
InChIKeyGVUHLHIALXTLAK-UHFFFAOYSA-N
MW605.76 g/mol
LogP6.63
Rot. Bonds8

About 3-methyl-2-[6-[3-methyl-2-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid

3-methyl-2-[6-[3-methyl-2-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid (PubChem CID 66547350) has the molecular formula C35H35N5O3S and a molecular weight of 605.76 g/mol. Its IUPAC name is 3-methyl-2-[6-[3-methyl-2-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-2-[6-[3-methyl-2-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid
PubChem CID66547350
Molecular FormulaC35H35N5O3S
Molecular Weight605.76 g/mol
Exact Mass605.25
IUPAC Name3-methyl-2-[6-[3-methyl-2-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid
SMILESCc1cccc(-c2cccc(-c3ncc(C(=O)O)n3C)n2)c1OCc1ccc2c(c1)CCN(Cc1nc3c(s1)CCCC3)C2
InChIInChI=1S/C35H35N5O3S/c1-22-7-5-8-26(27-10-6-11-29(37-27)34-36-18-30(35(41)42)39(34)2)33(22)43-21-23-13-14-25-19-40(16-15-24(25)17-23)20-32-38-28-9-3-4-12-31(28)44-32/h5-8,10-11,13-14,17-18H,3-4,9,12,15-16,19-21H2,1-2H3,(H,41,42)
InChIKeyGVUHLHIALXTLAK-UHFFFAOYSA-N
XLogP6.63
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.76
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-methyl-2-[6-[3-methyl-2-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[6-[3-methyl-2-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid?
The IUPAC name of 3-methyl-2-[6-[3-methyl-2-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid (CID 66547350) is 3-methyl-2-[6-[3-methyl-2-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-2-[6-[3-methyl-2-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-2-[6-[3-methyl-2-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid is Cc1cccc(-c2cccc(-c3ncc(C(=O)O)n3C)n2)c1OCc1ccc2c(c1)CCN(Cc1nc3c(s1)CCCC3)C2.
What is the InChIKey of 3-methyl-2-[6-[3-methyl-2-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid?
The InChIKey is GVUHLHIALXTLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O3S/c1-22-7-5-8-26(27-10-6-11-29(37-27)34-36-18-30(35(41)42)39(34)2)33(22)43-21-23-13-14-25-19-40(16-15-24(25)17-23)20-32-38-28-9-3-4-12-31(28)44-32/h5-8,10-11,13-14,17-18H,3-4,9,12,15-16,19-21H2,1-2H3,(H,41,42).
What are the key properties of 3-methyl-2-[6-[3-methyl-2-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid?
3-methyl-2-[6-[3-methyl-2-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid has a molecular weight of 605.76 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[6-[3-methyl-2-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 66547350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).