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

C34H45FN6O4 — CID 134453478

IUPACtert-butyl 3-[[5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-4-methoxy-2-pyridinyl]amino]azetidine-1-carboxylate
SMILESCOc1cc(NC2CN(C(=O)OC(C)(C)C)C2)ncc1[C@@H]1c2ccc3nn(C4CCCCO4)cc3c2C[C@@H](C)N1CC1(F)CC1
InChIInChI=1S/C34H45FN6O4/c1-21-14-24-23(9-10-27-26(24)19-41(38-27)30-8-6-7-13-44-30)31(40(21)20-34(35)11-12-34)25-16-36-29(15-28(25)43-5)37-22-17-39(18-22)32(42)45-33(2,3)4/h9-10,15-16,19,21-22,30-31H,6-8,11-14,17-18,20H2,1-5H3,(H,36,37)/t21-,30?,31+/m1/s1
InChIKeyOYKIZBBDJQYCSX-VZFTWRBLSA-N
MW620.77 g/mol
LogP6.01
Rot. Bonds7

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

tert-butyl 3-[[5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-4-methoxy-2-pyridinyl]amino]azetidine-1-carboxylate (PubChem CID 134453478) has the molecular formula C34H45FN6O4 and a molecular weight of 620.77 g/mol. Its IUPAC name is tert-butyl 3-[[5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-4-methoxy-2-pyridinyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-4-methoxy-2-pyridinyl]amino]azetidine-1-carboxylate
PubChem CID134453478
Molecular FormulaC34H45FN6O4
Molecular Weight620.77 g/mol
Exact Mass620.35
IUPAC Nametert-butyl 3-[[5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-4-methoxy-2-pyridinyl]amino]azetidine-1-carboxylate
SMILESCOc1cc(NC2CN(C(=O)OC(C)(C)C)C2)ncc1[C@@H]1c2ccc3nn(C4CCCCO4)cc3c2C[C@@H](C)N1CC1(F)CC1
InChIInChI=1S/C34H45FN6O4/c1-21-14-24-23(9-10-27-26(24)19-41(38-27)30-8-6-7-13-44-30)31(40(21)20-34(35)11-12-34)25-16-36-29(15-28(25)43-5)37-22-17-39(18-22)32(42)45-33(2,3)4/h9-10,15-16,19,21-22,30-31H,6-8,11-14,17-18,20H2,1-5H3,(H,36,37)/t21-,30?,31+/m1/s1
InChIKeyOYKIZBBDJQYCSX-VZFTWRBLSA-N
XLogP6.01
TPSA93.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.77
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-4-methoxy-2-pyridinyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-4-methoxy-2-pyridinyl]amino]azetidine-1-carboxylate (CID 134453478) is tert-butyl 3-[[5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-4-methoxy-2-pyridinyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-4-methoxy-2-pyridinyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-4-methoxy-2-pyridinyl]amino]azetidine-1-carboxylate is COc1cc(NC2CN(C(=O)OC(C)(C)C)C2)ncc1[C@@H]1c2ccc3nn(C4CCCCO4)cc3c2C[C@@H](C)N1CC1(F)CC1.
What is the InChIKey of tert-butyl 3-[[5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-4-methoxy-2-pyridinyl]amino]azetidine-1-carboxylate?
The InChIKey is OYKIZBBDJQYCSX-VZFTWRBLSA-N. The full InChI is InChI=1S/C34H45FN6O4/c1-21-14-24-23(9-10-27-26(24)19-41(38-27)30-8-6-7-13-44-30)31(40(21)20-34(35)11-12-34)25-16-36-29(15-28(25)43-5)37-22-17-39(18-22)32(42)45-33(2,3)4/h9-10,15-16,19,21-22,30-31H,6-8,11-14,17-18,20H2,1-5H3,(H,36,37)/t21-,30?,31+/m1/s1.
What are the key properties of tert-butyl 3-[[5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-4-methoxy-2-pyridinyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-4-methoxy-2-pyridinyl]amino]azetidine-1-carboxylate has a molecular weight of 620.77 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-4-methoxy-2-pyridinyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 134453478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).