3-[3-ethoxy-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylic acid

C32H40FN5O4 — CID 155011412

IUPAC3-[3-ethoxy-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylic acid
SMILESCCOc1cc(NC2CN(C(=O)O)C2)ccc1[C@@H]1c2ccc3c(cnn3C3CCCCO3)c2C[C@@H](C)N1CC1(F)CC1
InChIInChI=1S/C32H40FN5O4/c1-3-41-28-15-21(35-22-17-36(18-22)31(39)40)7-8-24(28)30-23-9-10-27-26(16-34-38(27)29-6-4-5-13-42-29)25(23)14-20(2)37(30)19-32(33)11-12-32/h7-10,15-16,20,22,29-30,35H,3-6,11-14,17-19H2,1-2H3,(H,39,40)/t20-,29?,30+/m1/s1
InChIKeySCVRTWRIFMOIPF-ANCXTDGSSA-N
MW577.70 g/mol
LogP5.75
Rot. Bonds8

About 3-[3-ethoxy-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylic acid

3-[3-ethoxy-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylic acid (PubChem CID 155011412) has the molecular formula C32H40FN5O4 and a molecular weight of 577.70 g/mol. Its IUPAC name is 3-[3-ethoxy-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-ethoxy-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylic acid
PubChem CID155011412
Molecular FormulaC32H40FN5O4
Molecular Weight577.70 g/mol
Exact Mass577.31
IUPAC Name3-[3-ethoxy-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylic acid
SMILESCCOc1cc(NC2CN(C(=O)O)C2)ccc1[C@@H]1c2ccc3c(cnn3C3CCCCO3)c2C[C@@H](C)N1CC1(F)CC1
InChIInChI=1S/C32H40FN5O4/c1-3-41-28-15-21(35-22-17-36(18-22)31(39)40)7-8-24(28)30-23-9-10-27-26(16-34-38(27)29-6-4-5-13-42-29)25(23)14-20(2)37(30)19-32(33)11-12-32/h7-10,15-16,20,22,29-30,35H,3-6,11-14,17-19H2,1-2H3,(H,39,40)/t20-,29?,30+/m1/s1
InChIKeySCVRTWRIFMOIPF-ANCXTDGSSA-N
XLogP5.75
TPSA92.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.70
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[3-ethoxy-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-ethoxy-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylic acid?
The IUPAC name of 3-[3-ethoxy-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylic acid (CID 155011412) is 3-[3-ethoxy-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[3-ethoxy-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[3-ethoxy-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylic acid is CCOc1cc(NC2CN(C(=O)O)C2)ccc1[C@@H]1c2ccc3c(cnn3C3CCCCO3)c2C[C@@H](C)N1CC1(F)CC1.
What is the InChIKey of 3-[3-ethoxy-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylic acid?
The InChIKey is SCVRTWRIFMOIPF-ANCXTDGSSA-N. The full InChI is InChI=1S/C32H40FN5O4/c1-3-41-28-15-21(35-22-17-36(18-22)31(39)40)7-8-24(28)30-23-9-10-27-26(16-34-38(27)29-6-4-5-13-42-29)25(23)14-20(2)37(30)19-32(33)11-12-32/h7-10,15-16,20,22,29-30,35H,3-6,11-14,17-19H2,1-2H3,(H,39,40)/t20-,29?,30+/m1/s1.
What are the key properties of 3-[3-ethoxy-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylic acid?
3-[3-ethoxy-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylic acid has a molecular weight of 577.70 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethoxy-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylic acid is sourced from PubChem (CID 155011412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).