tert-butyl 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate

C42H47N7O6 — CID 164782952

IUPACtert-butyl 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate
SMILESCOc1ccc(Cn2nc(N(C)C(=O)OC(C)(C)C)c3ccc(-n4c(=O)c5c(n6ncc(Cc7ccccc7)c46)CN(C(=O)OC(C)(C)C)CC5)cc32)cc1
InChIInChI=1S/C42H47N7O6/c1-41(2,3)54-39(51)45(7)36-32-19-16-30(23-34(32)47(44-36)25-28-14-17-31(53-8)18-15-28)48-37-29(22-27-12-10-9-11-13-27)24-43-49(37)35-26-46(21-20-33(35)38(48)50)40(52)55-42(4,5)6/h9-19,23-24H,20-22,25-26H2,1-8H3
InChIKeyCNCNMECYQQDOLE-UHFFFAOYSA-N
MW745.88 g/mol
LogP7.15
Rot. Bonds7

About tert-butyl 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate

tert-butyl 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate (PubChem CID 164782952) has the molecular formula C42H47N7O6 and a molecular weight of 745.88 g/mol. Its IUPAC name is tert-butyl 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate
PubChem CID164782952
Molecular FormulaC42H47N7O6
Molecular Weight745.88 g/mol
Exact Mass745.36
IUPAC Nametert-butyl 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate
SMILESCOc1ccc(Cn2nc(N(C)C(=O)OC(C)(C)C)c3ccc(-n4c(=O)c5c(n6ncc(Cc7ccccc7)c46)CN(C(=O)OC(C)(C)C)CC5)cc32)cc1
InChIInChI=1S/C42H47N7O6/c1-41(2,3)54-39(51)45(7)36-32-19-16-30(23-34(32)47(44-36)25-28-14-17-31(53-8)18-15-28)48-37-29(22-27-12-10-9-11-13-27)24-43-49(37)35-26-46(21-20-33(35)38(48)50)40(52)55-42(4,5)6/h9-19,23-24H,20-22,25-26H2,1-8H3
InChIKeyCNCNMECYQQDOLE-UHFFFAOYSA-N
XLogP7.15
TPSA125.43 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.88
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate?
The IUPAC name of tert-butyl 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate (CID 164782952) is tert-butyl 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate.
What is the SMILES notation for tert-butyl 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate?
The canonical SMILES for tert-butyl 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate is COc1ccc(Cn2nc(N(C)C(=O)OC(C)(C)C)c3ccc(-n4c(=O)c5c(n6ncc(Cc7ccccc7)c46)CN(C(=O)OC(C)(C)C)CC5)cc32)cc1.
What is the InChIKey of tert-butyl 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate?
The InChIKey is CNCNMECYQQDOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N7O6/c1-41(2,3)54-39(51)45(7)36-32-19-16-30(23-34(32)47(44-36)25-28-14-17-31(53-8)18-15-28)48-37-29(22-27-12-10-9-11-13-27)24-43-49(37)35-26-46(21-20-33(35)38(48)50)40(52)55-42(4,5)6/h9-19,23-24H,20-22,25-26H2,1-8H3.
What are the key properties of tert-butyl 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate?
tert-butyl 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate has a molecular weight of 745.88 g/mol, XLogP of 7.15, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate is sourced from PubChem (CID 164782952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).