3-methyl-2-[6-[3-methyl-2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid

C32H31N5O3S — CID 66547006

IUPAC3-methyl-2-[6-[3-methyl-2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid
SMILESCc1csc(CN2CCc3cc(COc4c(C)cccc4-c4cccc(-c5ncc(C(=O)O)n5C)n4)ccc3C2)n1
InChIInChI=1S/C32H31N5O3S/c1-20-6-4-7-25(26-8-5-9-27(35-26)31-33-15-28(32(38)39)36(31)3)30(20)40-18-22-10-11-24-16-37(13-12-23(24)14-22)17-29-34-21(2)19-41-29/h4-11,14-15,19H,12-13,16-18H2,1-3H3,(H,38,39)
InChIKeyACLYNNRRVXJCFP-UHFFFAOYSA-N
MW565.70 g/mol
LogP6.06
Rot. Bonds8

About 3-methyl-2-[6-[3-methyl-2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid

3-methyl-2-[6-[3-methyl-2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid (PubChem CID 66547006) has the molecular formula C32H31N5O3S and a molecular weight of 565.70 g/mol. Its IUPAC name is 3-methyl-2-[6-[3-methyl-2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-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-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid
PubChem CID66547006
Molecular FormulaC32H31N5O3S
Molecular Weight565.70 g/mol
Exact Mass565.21
IUPAC Name3-methyl-2-[6-[3-methyl-2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid
SMILESCc1csc(CN2CCc3cc(COc4c(C)cccc4-c4cccc(-c5ncc(C(=O)O)n5C)n4)ccc3C2)n1
InChIInChI=1S/C32H31N5O3S/c1-20-6-4-7-25(26-8-5-9-27(35-26)31-33-15-28(32(38)39)36(31)3)30(20)40-18-22-10-11-24-16-37(13-12-23(24)14-22)17-29-34-21(2)19-41-29/h4-11,14-15,19H,12-13,16-18H2,1-3H3,(H,38,39)
InChIKeyACLYNNRRVXJCFP-UHFFFAOYSA-N
XLogP6.06
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.70
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[6-[3-methyl-2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-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-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid (CID 66547006) is 3-methyl-2-[6-[3-methyl-2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-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-methyl-1,3-thiazol-2-yl)methyl]-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-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid is Cc1csc(CN2CCc3cc(COc4c(C)cccc4-c4cccc(-c5ncc(C(=O)O)n5C)n4)ccc3C2)n1.
What is the InChIKey of 3-methyl-2-[6-[3-methyl-2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid?
The InChIKey is ACLYNNRRVXJCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O3S/c1-20-6-4-7-25(26-8-5-9-27(35-26)31-33-15-28(32(38)39)36(31)3)30(20)40-18-22-10-11-24-16-37(13-12-23(24)14-22)17-29-34-21(2)19-41-29/h4-11,14-15,19H,12-13,16-18H2,1-3H3,(H,38,39).
What are the key properties of 3-methyl-2-[6-[3-methyl-2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid?
3-methyl-2-[6-[3-methyl-2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid has a molecular weight of 565.70 g/mol, XLogP of 6.06, 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-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 66547006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).