5-ethoxy-1-[6-[6-[[2-(1-methoxypropan-2-yl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid

C33H40N4O5 — CID 139353470

IUPAC5-ethoxy-1-[6-[6-[[2-(1-methoxypropan-2-yl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
SMILESCCOc1c(C(=O)O)cnn1-c1cccc(C2=CCCC(C)=C2OCc2cc(C)c3c(c2)CCN(C(C)COC)C3)n1
InChIInChI=1S/C33H40N4O5/c1-6-41-32-27(33(38)39)17-34-37(32)30-12-8-11-29(35-30)26-10-7-9-21(2)31(26)42-20-24-15-22(3)28-18-36(23(4)19-40-5)14-13-25(28)16-24/h8,10-12,15-17,23H,6-7,9,13-14,18-20H2,1-5H3,(H,38,39)
InChIKeyMKRWOMDNQBMEQU-UHFFFAOYSA-N
MW572.71 g/mol
LogP5.73
Rot. Bonds11

About 5-ethoxy-1-[6-[6-[[2-(1-methoxypropan-2-yl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid

5-ethoxy-1-[6-[6-[[2-(1-methoxypropan-2-yl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid (PubChem CID 139353470) has the molecular formula C33H40N4O5 and a molecular weight of 572.71 g/mol. Its IUPAC name is 5-ethoxy-1-[6-[6-[[2-(1-methoxypropan-2-yl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethoxy-1-[6-[6-[[2-(1-methoxypropan-2-yl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
PubChem CID139353470
Molecular FormulaC33H40N4O5
Molecular Weight572.71 g/mol
Exact Mass572.30
IUPAC Name5-ethoxy-1-[6-[6-[[2-(1-methoxypropan-2-yl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
SMILESCCOc1c(C(=O)O)cnn1-c1cccc(C2=CCCC(C)=C2OCc2cc(C)c3c(c2)CCN(C(C)COC)C3)n1
InChIInChI=1S/C33H40N4O5/c1-6-41-32-27(33(38)39)17-34-37(32)30-12-8-11-29(35-30)26-10-7-9-21(2)31(26)42-20-24-15-22(3)28-18-36(23(4)19-40-5)14-13-25(28)16-24/h8,10-12,15-17,23H,6-7,9,13-14,18-20H2,1-5H3,(H,38,39)
InChIKeyMKRWOMDNQBMEQU-UHFFFAOYSA-N
XLogP5.73
TPSA98.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-ethoxy-1-[6-[6-[[2-(1-methoxypropan-2-yl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-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 5-ethoxy-1-[6-[6-[[2-(1-methoxypropan-2-yl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-ethoxy-1-[6-[6-[[2-(1-methoxypropan-2-yl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid (CID 139353470) is 5-ethoxy-1-[6-[6-[[2-(1-methoxypropan-2-yl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-ethoxy-1-[6-[6-[[2-(1-methoxypropan-2-yl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-ethoxy-1-[6-[6-[[2-(1-methoxypropan-2-yl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid is CCOc1c(C(=O)O)cnn1-c1cccc(C2=CCCC(C)=C2OCc2cc(C)c3c(c2)CCN(C(C)COC)C3)n1.
What is the InChIKey of 5-ethoxy-1-[6-[6-[[2-(1-methoxypropan-2-yl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The InChIKey is MKRWOMDNQBMEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O5/c1-6-41-32-27(33(38)39)17-34-37(32)30-12-8-11-29(35-30)26-10-7-9-21(2)31(26)42-20-24-15-22(3)28-18-36(23(4)19-40-5)14-13-25(28)16-24/h8,10-12,15-17,23H,6-7,9,13-14,18-20H2,1-5H3,(H,38,39).
What are the key properties of 5-ethoxy-1-[6-[6-[[2-(1-methoxypropan-2-yl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?
5-ethoxy-1-[6-[6-[[2-(1-methoxypropan-2-yl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid has a molecular weight of 572.71 g/mol, XLogP of 5.73, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-1-[6-[6-[[2-(1-methoxypropan-2-yl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 139353470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).