2-[6-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxy-3,4-dihydropyrazole-4-carboxylic acid

C34H40N4O5 — CID 139353260

IUPAC2-[6-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxy-3,4-dihydropyrazole-4-carboxylic acid
SMILESCOC1C(C(=O)O)C=NN1c1cccc(-c2cccc(C)c2OCc2cc(C)c3c(c2C)CCN(C2CCOCC2)C3)n1
InChIInChI=1S/C34H40N4O5/c1-21-7-5-8-27(30-9-6-10-31(36-30)38-33(41-4)28(18-35-38)34(39)40)32(21)43-20-24-17-22(2)29-19-37(14-11-26(29)23(24)3)25-12-15-42-16-13-25/h5-10,17-18,25,28,33H,11-16,19-20H2,1-4H3,(H,39,40)
InChIKeyULLYUXLGUZHZFK-UHFFFAOYSA-N
MW584.72 g/mol
LogP5.27
Rot. Bonds8

About 2-[6-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxy-3,4-dihydropyrazole-4-carboxylic acid

2-[6-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxy-3,4-dihydropyrazole-4-carboxylic acid (PubChem CID 139353260) has the molecular formula C34H40N4O5 and a molecular weight of 584.72 g/mol. Its IUPAC name is 2-[6-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxy-3,4-dihydropyrazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[6-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxy-3,4-dihydropyrazole-4-carboxylic acid
PubChem CID139353260
Molecular FormulaC34H40N4O5
Molecular Weight584.72 g/mol
Exact Mass584.30
IUPAC Name2-[6-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxy-3,4-dihydropyrazole-4-carboxylic acid
SMILESCOC1C(C(=O)O)C=NN1c1cccc(-c2cccc(C)c2OCc2cc(C)c3c(c2C)CCN(C2CCOCC2)C3)n1
InChIInChI=1S/C34H40N4O5/c1-21-7-5-8-27(30-9-6-10-31(36-30)38-33(41-4)28(18-35-38)34(39)40)32(21)43-20-24-17-22(2)29-19-37(14-11-26(29)23(24)3)25-12-15-42-16-13-25/h5-10,17-18,25,28,33H,11-16,19-20H2,1-4H3,(H,39,40)
InChIKeyULLYUXLGUZHZFK-UHFFFAOYSA-N
XLogP5.27
TPSA96.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[6-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxy-3,4-dihydropyrazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxy-3,4-dihydropyrazole-4-carboxylic acid?
The IUPAC name of 2-[6-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxy-3,4-dihydropyrazole-4-carboxylic acid (CID 139353260) is 2-[6-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxy-3,4-dihydropyrazole-4-carboxylic acid.
What is the SMILES notation for 2-[6-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxy-3,4-dihydropyrazole-4-carboxylic acid?
The canonical SMILES for 2-[6-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxy-3,4-dihydropyrazole-4-carboxylic acid is COC1C(C(=O)O)C=NN1c1cccc(-c2cccc(C)c2OCc2cc(C)c3c(c2C)CCN(C2CCOCC2)C3)n1.
What is the InChIKey of 2-[6-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxy-3,4-dihydropyrazole-4-carboxylic acid?
The InChIKey is ULLYUXLGUZHZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O5/c1-21-7-5-8-27(30-9-6-10-31(36-30)38-33(41-4)28(18-35-38)34(39)40)32(21)43-20-24-17-22(2)29-19-37(14-11-26(29)23(24)3)25-12-15-42-16-13-25/h5-10,17-18,25,28,33H,11-16,19-20H2,1-4H3,(H,39,40).
What are the key properties of 2-[6-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxy-3,4-dihydropyrazole-4-carboxylic acid?
2-[6-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxy-3,4-dihydropyrazole-4-carboxylic acid has a molecular weight of 584.72 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxy-3,4-dihydropyrazole-4-carboxylic acid is sourced from PubChem (CID 139353260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).