(E)-3-[4-[(6R,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid

C24H27N3O2 — CID 134610856

IUPAC(E)-3-[4-[(6R,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid
SMILESCC(C)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2ccc3[nH]ncc3c2C[C@H]1C
InChIInChI=1S/C24H27N3O2/c1-15(2)14-27-16(3)12-20-19(9-10-22-21(20)13-25-26-22)24(27)18-7-4-17(5-8-18)6-11-23(28)29/h4-11,13,15-16,24H,12,14H2,1-3H3,(H,25,26)(H,28,29)/b11-6+/t16-,24-/m1/s1
InChIKeyCZDSGCCSLPSVEF-XWHIVXILSA-N
MW389.50 g/mol
LogP4.65
Rot. Bonds5

About (E)-3-[4-[(6R,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid

(E)-3-[4-[(6R,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid (PubChem CID 134610856) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is (E)-3-[4-[(6R,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(6R,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid
PubChem CID134610856
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name(E)-3-[4-[(6R,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid
SMILESCC(C)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2ccc3[nH]ncc3c2C[C@H]1C
InChIInChI=1S/C24H27N3O2/c1-15(2)14-27-16(3)12-20-19(9-10-22-21(20)13-25-26-22)24(27)18-7-4-17(5-8-18)6-11-23(28)29/h4-11,13,15-16,24H,12,14H2,1-3H3,(H,25,26)(H,28,29)/b11-6+/t16-,24-/m1/s1
InChIKeyCZDSGCCSLPSVEF-XWHIVXILSA-N
XLogP4.65
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[(6R,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid
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(E)-3-[4-[(E)-1-(4-fluoro-1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
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(E)-3-[4-[(E)-2-cyclobutyl-1-(1H-indazol-5-yl)-2-phenylethenyl]phenyl]prop-2-enoic acid
CID 66793123
(E)-3-[4-[(E)-2-(4-cyano-2-methylphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793234
(E)-3-[4-[(E)-1-(1H-indazol-4-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66800328
(E)-3-[4-[(E)-1-(4-cyano-1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 89820233
US10087191, Example 94
CID 124148318
(E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]prop-2-enoic acid
CID 132019596
(E)-3-[3,5-difluoro-4-[(6S,8R)-7-(2-fluoro-2-methylpropyl)-6,8-dimethyl-8,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid
CID 132046120
(E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-6,8-dimethyl-8,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]prop-2-enoic acid
CID 155511936
(E)-3-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid
CID 155529068
(E)-3-[4-[(6R,8R)-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid
CID 155539747

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(6R,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(6R,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid (CID 134610856) is (E)-3-[4-[(6R,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(6R,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(6R,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid is CC(C)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2ccc3[nH]ncc3c2C[C@H]1C.
What is the InChIKey of (E)-3-[4-[(6R,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid?
The InChIKey is CZDSGCCSLPSVEF-XWHIVXILSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-15(2)14-27-16(3)12-20-19(9-10-22-21(20)13-25-26-22)24(27)18-7-4-17(5-8-18)6-11-23(28)29/h4-11,13,15-16,24H,12,14H2,1-3H3,(H,25,26)(H,28,29)/b11-6+/t16-,24-/m1/s1.
What are the key properties of (E)-3-[4-[(6R,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(6R,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid has a molecular weight of 389.50 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(6R,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 134610856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).