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

C34H44FN5O4 — CID 134477438

IUPACtert-butyl 3-[4-[7-[(1-fluorocyclopropyl)methyl]-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate
SMILESCOc1cc(NC2CN(C(=O)OC(C)(C)C)C2)ccc1C1c2ccc3c(cnn3C3CCCCO3)c2CCN1CC1(F)CC1
InChIInChI=1S/C34H44FN5O4/c1-33(2,3)44-32(41)39-19-23(20-39)37-22-8-9-26(29(17-22)42-4)31-25-10-11-28-27(18-36-40(28)30-7-5-6-16-43-30)24(25)12-15-38(31)21-34(35)13-14-34/h8-11,17-18,23,30-31,37H,5-7,12-16,19-21H2,1-4H3
InChIKeyBMTRGZRQBKABAG-UHFFFAOYSA-N
MW605.76 g/mol
LogP6.22
Rot. Bonds7

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

tert-butyl 3-[4-[7-[(1-fluorocyclopropyl)methyl]-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate (PubChem CID 134477438) has the molecular formula C34H44FN5O4 and a molecular weight of 605.76 g/mol. Its IUPAC name is tert-butyl 3-[4-[7-[(1-fluorocyclopropyl)methyl]-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[7-[(1-fluorocyclopropyl)methyl]-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate
PubChem CID134477438
Molecular FormulaC34H44FN5O4
Molecular Weight605.76 g/mol
Exact Mass605.34
IUPAC Nametert-butyl 3-[4-[7-[(1-fluorocyclopropyl)methyl]-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate
SMILESCOc1cc(NC2CN(C(=O)OC(C)(C)C)C2)ccc1C1c2ccc3c(cnn3C3CCCCO3)c2CCN1CC1(F)CC1
InChIInChI=1S/C34H44FN5O4/c1-33(2,3)44-32(41)39-19-23(20-39)37-22-8-9-26(29(17-22)42-4)31-25-10-11-28-27(18-36-40(28)30-7-5-6-16-43-30)24(25)12-15-38(31)21-34(35)13-14-34/h8-11,17-18,23,30-31,37H,5-7,12-16,19-21H2,1-4H3
InChIKeyBMTRGZRQBKABAG-UHFFFAOYSA-N
XLogP6.22
TPSA81.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.76
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[7-[(1-fluorocyclopropyl)methyl]-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[7-[(1-fluorocyclopropyl)methyl]-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate (CID 134477438) is tert-butyl 3-[4-[7-[(1-fluorocyclopropyl)methyl]-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[7-[(1-fluorocyclopropyl)methyl]-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[7-[(1-fluorocyclopropyl)methyl]-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate is COc1cc(NC2CN(C(=O)OC(C)(C)C)C2)ccc1C1c2ccc3c(cnn3C3CCCCO3)c2CCN1CC1(F)CC1.
What is the InChIKey of tert-butyl 3-[4-[7-[(1-fluorocyclopropyl)methyl]-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate?
The InChIKey is BMTRGZRQBKABAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44FN5O4/c1-33(2,3)44-32(41)39-19-23(20-39)37-22-8-9-26(29(17-22)42-4)31-25-10-11-28-27(18-36-40(28)30-7-5-6-16-43-30)24(25)12-15-38(31)21-34(35)13-14-34/h8-11,17-18,23,30-31,37H,5-7,12-16,19-21H2,1-4H3.
What are the key properties of tert-butyl 3-[4-[7-[(1-fluorocyclopropyl)methyl]-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate?
tert-butyl 3-[4-[7-[(1-fluorocyclopropyl)methyl]-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate has a molecular weight of 605.76 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[7-[(1-fluorocyclopropyl)methyl]-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate is sourced from PubChem (CID 134477438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).