tert-butyl 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-carboxylate

C36H48FN5O4 — CID 134453517

IUPACtert-butyl 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-carboxylate
SMILESCCOc1cc(NC2CN(C(=O)OC(C)(C)C)C2)ccc1[C@@H]1c2ccc3c(cnn3C3CCCCO3)c2C[C@@H](C)N1CC1(F)CC1
InChIInChI=1S/C36H48FN5O4/c1-6-44-31-18-24(39-25-20-40(21-25)34(43)46-35(3,4)5)10-11-27(31)33-26-12-13-30-29(19-38-42(30)32-9-7-8-16-45-32)28(26)17-23(2)41(33)22-36(37)14-15-36/h10-13,18-19,23,25,32-33,39H,6-9,14-17,20-22H2,1-5H3/t23-,32?,33+/m1/s1
InChIKeyLQNNXVCMCBGONP-SCKJSKBUSA-N
MW633.81 g/mol
LogP7.00
Rot. Bonds8

About tert-butyl 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-carboxylate

tert-butyl 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-carboxylate (PubChem CID 134453517) has the molecular formula C36H48FN5O4 and a molecular weight of 633.81 g/mol. Its IUPAC name is tert-butyl 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-carboxylate.

Molecular Properties

Compound Nametert-butyl 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-carboxylate
PubChem CID134453517
Molecular FormulaC36H48FN5O4
Molecular Weight633.81 g/mol
Exact Mass633.37
IUPAC Nametert-butyl 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-carboxylate
SMILESCCOc1cc(NC2CN(C(=O)OC(C)(C)C)C2)ccc1[C@@H]1c2ccc3c(cnn3C3CCCCO3)c2C[C@@H](C)N1CC1(F)CC1
InChIInChI=1S/C36H48FN5O4/c1-6-44-31-18-24(39-25-20-40(21-25)34(43)46-35(3,4)5)10-11-27(31)33-26-12-13-30-29(19-38-42(30)32-9-7-8-16-45-32)28(26)17-23(2)41(33)22-36(37)14-15-36/h10-13,18-19,23,25,32-33,39H,6-9,14-17,20-22H2,1-5H3/t23-,32?,33+/m1/s1
InChIKeyLQNNXVCMCBGONP-SCKJSKBUSA-N
XLogP7.00
TPSA81.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.81
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 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-carboxylate?
The IUPAC name of tert-butyl 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-carboxylate (CID 134453517) is tert-butyl 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-carboxylate.
What is the SMILES notation for tert-butyl 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-carboxylate?
The canonical SMILES for tert-butyl 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-carboxylate is CCOc1cc(NC2CN(C(=O)OC(C)(C)C)C2)ccc1[C@@H]1c2ccc3c(cnn3C3CCCCO3)c2C[C@@H](C)N1CC1(F)CC1.
What is the InChIKey of tert-butyl 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-carboxylate?
The InChIKey is LQNNXVCMCBGONP-SCKJSKBUSA-N. The full InChI is InChI=1S/C36H48FN5O4/c1-6-44-31-18-24(39-25-20-40(21-25)34(43)46-35(3,4)5)10-11-27(31)33-26-12-13-30-29(19-38-42(30)32-9-7-8-16-45-32)28(26)17-23(2)41(33)22-36(37)14-15-36/h10-13,18-19,23,25,32-33,39H,6-9,14-17,20-22H2,1-5H3/t23-,32?,33+/m1/s1.
What are the key properties of tert-butyl 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-carboxylate?
tert-butyl 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-carboxylate has a molecular weight of 633.81 g/mol, XLogP of 7.00, 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-[(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-carboxylate is sourced from PubChem (CID 134453517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).