tert-butyl 3-[3-ethoxy-4-[7-[(1-fluorocyclopropyl)methyl]-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylate

C35H46FN5O4 — CID 134477488

IUPACtert-butyl 3-[3-ethoxy-4-[7-[(1-fluorocyclopropyl)methyl]-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylate
SMILESCCOc1cc(NC2CN(C(=O)OC(C)(C)C)C2)ccc1C1c2ccc3c(cnn3C3CCCCO3)c2CCN1CC1(F)CC1
InChIInChI=1S/C35H46FN5O4/c1-5-43-30-18-23(38-24-20-40(21-24)33(42)45-34(2,3)4)9-10-27(30)32-26-11-12-29-28(19-37-41(29)31-8-6-7-17-44-31)25(26)13-16-39(32)22-35(36)14-15-35/h9-12,18-19,24,31-32,38H,5-8,13-17,20-22H2,1-4H3
InChIKeyLKCITFQBFLBGCX-UHFFFAOYSA-N
MW619.78 g/mol
LogP6.61
Rot. Bonds8

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

tert-butyl 3-[3-ethoxy-4-[7-[(1-fluorocyclopropyl)methyl]-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylate (PubChem CID 134477488) has the molecular formula C35H46FN5O4 and a molecular weight of 619.78 g/mol. Its IUPAC name is tert-butyl 3-[3-ethoxy-4-[7-[(1-fluorocyclopropyl)methyl]-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-ethoxy-4-[7-[(1-fluorocyclopropyl)methyl]-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylate
PubChem CID134477488
Molecular FormulaC35H46FN5O4
Molecular Weight619.78 g/mol
Exact Mass619.35
IUPAC Nametert-butyl 3-[3-ethoxy-4-[7-[(1-fluorocyclopropyl)methyl]-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylate
SMILESCCOc1cc(NC2CN(C(=O)OC(C)(C)C)C2)ccc1C1c2ccc3c(cnn3C3CCCCO3)c2CCN1CC1(F)CC1
InChIInChI=1S/C35H46FN5O4/c1-5-43-30-18-23(38-24-20-40(21-24)33(42)45-34(2,3)4)9-10-27(30)32-26-11-12-29-28(19-37-41(29)31-8-6-7-17-44-31)25(26)13-16-39(32)22-35(36)14-15-35/h9-12,18-19,24,31-32,38H,5-8,13-17,20-22H2,1-4H3
InChIKeyLKCITFQBFLBGCX-UHFFFAOYSA-N
XLogP6.61
TPSA81.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.78
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[3-ethoxy-4-[7-[(1-fluorocyclopropyl)methyl]-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylate 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 tert-butyl 3-[3-ethoxy-4-[7-[(1-fluorocyclopropyl)methyl]-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-ethoxy-4-[7-[(1-fluorocyclopropyl)methyl]-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylate (CID 134477488) is tert-butyl 3-[3-ethoxy-4-[7-[(1-fluorocyclopropyl)methyl]-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-ethoxy-4-[7-[(1-fluorocyclopropyl)methyl]-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-ethoxy-4-[7-[(1-fluorocyclopropyl)methyl]-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylate is CCOc1cc(NC2CN(C(=O)OC(C)(C)C)C2)ccc1C1c2ccc3c(cnn3C3CCCCO3)c2CCN1CC1(F)CC1.
What is the InChIKey of tert-butyl 3-[3-ethoxy-4-[7-[(1-fluorocyclopropyl)methyl]-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylate?
The InChIKey is LKCITFQBFLBGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46FN5O4/c1-5-43-30-18-23(38-24-20-40(21-24)33(42)45-34(2,3)4)9-10-27(30)32-26-11-12-29-28(19-37-41(29)31-8-6-7-17-44-31)25(26)13-16-39(32)22-35(36)14-15-35/h9-12,18-19,24,31-32,38H,5-8,13-17,20-22H2,1-4H3.
What are the key properties of tert-butyl 3-[3-ethoxy-4-[7-[(1-fluorocyclopropyl)methyl]-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylate?
tert-butyl 3-[3-ethoxy-4-[7-[(1-fluorocyclopropyl)methyl]-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylate has a molecular weight of 619.78 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-ethoxy-4-[7-[(1-fluorocyclopropyl)methyl]-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylate is sourced from PubChem (CID 134477488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).