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

C38H39N7O4 — CID 164783023

IUPACtert-butyl 5-benzyl-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate
SMILESCOc1ccc(Cn2nnc(C)c2-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)OC(C)(C)C)CC4)cc2)cc1
InChIInChI=1S/C38H39N7O4/c1-25-34(43(41-40-25)23-27-11-17-31(48-5)18-12-27)28-13-15-30(16-14-28)44-35-29(21-26-9-7-6-8-10-26)22-39-45(35)33-24-42(20-19-32(33)36(44)46)37(47)49-38(2,3)4/h6-18,22H,19-21,23-24H2,1-5H3
InChIKeyHWLDTDOHPJKWDQ-UHFFFAOYSA-N
MW657.78 g/mol
LogP5.99
Rot. Bonds7

About tert-butyl 5-benzyl-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-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-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate (PubChem CID 164783023) has the molecular formula C38H39N7O4 and a molecular weight of 657.78 g/mol. Its IUPAC name is tert-butyl 5-benzyl-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-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-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate
PubChem CID164783023
Molecular FormulaC38H39N7O4
Molecular Weight657.78 g/mol
Exact Mass657.31
IUPAC Nametert-butyl 5-benzyl-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate
SMILESCOc1ccc(Cn2nnc(C)c2-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)OC(C)(C)C)CC4)cc2)cc1
InChIInChI=1S/C38H39N7O4/c1-25-34(43(41-40-25)23-27-11-17-31(48-5)18-12-27)28-13-15-30(16-14-28)44-35-29(21-26-9-7-6-8-10-26)22-39-45(35)33-24-42(20-19-32(33)36(44)46)37(47)49-38(2,3)4/h6-18,22H,19-21,23-24H2,1-5H3
InChIKeyHWLDTDOHPJKWDQ-UHFFFAOYSA-N
XLogP5.99
TPSA108.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.78
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 5-benzyl-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-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-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-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-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate (CID 164783023) is tert-butyl 5-benzyl-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-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-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-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-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate is COc1ccc(Cn2nnc(C)c2-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)OC(C)(C)C)CC4)cc2)cc1.
What is the InChIKey of tert-butyl 5-benzyl-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate?
The InChIKey is HWLDTDOHPJKWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N7O4/c1-25-34(43(41-40-25)23-27-11-17-31(48-5)18-12-27)28-13-15-30(16-14-28)44-35-29(21-26-9-7-6-8-10-26)22-39-45(35)33-24-42(20-19-32(33)36(44)46)37(47)49-38(2,3)4/h6-18,22H,19-21,23-24H2,1-5H3.
What are the key properties of tert-butyl 5-benzyl-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-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-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-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 657.78 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-benzyl-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-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 164783023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).