1-[6-[2-[[2-(quinolin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C36H32F3N5O3 — CID 130200040

IUPAC1-[6-[2-[[2-(quinolin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccc(C3=C(COc4ccc5c(c4)CCN(Cc4ccc6ccccc6n4)C5)CCCC3)n2)c1C(F)(F)F
InChIInChI=1S/C36H32F3N5O3/c37-36(38,39)34-30(35(45)46)19-40-44(34)33-11-5-10-32(42-33)29-8-3-1-7-26(29)22-47-28-15-13-25-20-43(17-16-24(25)18-28)21-27-14-12-23-6-2-4-9-31(23)41-27/h2,4-6,9-15,18-19H,1,3,7-8,16-17,20-22H2,(H,45,46)
InChIKeySZHVIFSNTGUKRT-UHFFFAOYSA-N
MW639.68 g/mol
LogP7.50
Rot. Bonds8

About 1-[6-[2-[[2-(quinolin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[2-[[2-(quinolin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 130200040) has the molecular formula C36H32F3N5O3 and a molecular weight of 639.68 g/mol. Its IUPAC name is 1-[6-[2-[[2-(quinolin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[[2-(quinolin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID130200040
Molecular FormulaC36H32F3N5O3
Molecular Weight639.68 g/mol
Exact Mass639.25
IUPAC Name1-[6-[2-[[2-(quinolin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccc(C3=C(COc4ccc5c(c4)CCN(Cc4ccc6ccccc6n4)C5)CCCC3)n2)c1C(F)(F)F
InChIInChI=1S/C36H32F3N5O3/c37-36(38,39)34-30(35(45)46)19-40-44(34)33-11-5-10-32(42-33)29-8-3-1-7-26(29)22-47-28-15-13-25-20-43(17-16-24(25)18-28)21-27-14-12-23-6-2-4-9-31(23)41-27/h2,4-6,9-15,18-19H,1,3,7-8,16-17,20-22H2,(H,45,46)
InChIKeySZHVIFSNTGUKRT-UHFFFAOYSA-N
XLogP7.50
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.68
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[6-[2-[[2-(quinolin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[2-(quinolin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[[2-(quinolin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 130200040) is 1-[6-[2-[[2-(quinolin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[[2-(quinolin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[[2-(quinolin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2cccc(C3=C(COc4ccc5c(c4)CCN(Cc4ccc6ccccc6n4)C5)CCCC3)n2)c1C(F)(F)F.
What is the InChIKey of 1-[6-[2-[[2-(quinolin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is SZHVIFSNTGUKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F3N5O3/c37-36(38,39)34-30(35(45)46)19-40-44(34)33-11-5-10-32(42-33)29-8-3-1-7-26(29)22-47-28-15-13-25-20-43(17-16-24(25)18-28)21-27-14-12-23-6-2-4-9-31(23)41-27/h2,4-6,9-15,18-19H,1,3,7-8,16-17,20-22H2,(H,45,46).
What are the key properties of 1-[6-[2-[[2-(quinolin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[2-[[2-(quinolin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 639.68 g/mol, XLogP of 7.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[[2-(quinolin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 130200040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).