5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

C32H31N7O2 — CID 164783001

IUPAC5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCNc1nn(Cc2ccc(OC)cc2)c2cc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CNCC4)ccc12
InChIInChI=1S/C32H31N7O2/c1-33-30-26-13-10-24(17-28(26)37(36-30)20-22-8-11-25(41-2)12-9-22)38-31-23(16-21-6-4-3-5-7-21)18-35-39(31)29-19-34-15-14-27(29)32(38)40/h3-13,17-18,34H,14-16,19-20H2,1-2H3,(H,33,36)
InChIKeyIZWZBACOGGUYCE-UHFFFAOYSA-N
MW545.65 g/mol
LogP4.17
Rot. Bonds7

About 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 164783001) has the molecular formula C32H31N7O2 and a molecular weight of 545.65 g/mol. Its IUPAC name is 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

Compound Name5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
PubChem CID164783001
Molecular FormulaC32H31N7O2
Molecular Weight545.65 g/mol
Exact Mass545.25
IUPAC Name5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCNc1nn(Cc2ccc(OC)cc2)c2cc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CNCC4)ccc12
InChIInChI=1S/C32H31N7O2/c1-33-30-26-13-10-24(17-28(26)37(36-30)20-22-8-11-25(41-2)12-9-22)38-31-23(16-21-6-4-3-5-7-21)18-35-39(31)29-19-34-15-14-27(29)32(38)40/h3-13,17-18,34H,14-16,19-20H2,1-2H3,(H,33,36)
InChIKeyIZWZBACOGGUYCE-UHFFFAOYSA-N
XLogP4.17
TPSA90.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.65
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The IUPAC name of 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 164783001) is 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.
What is the SMILES notation for 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The canonical SMILES for 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is CNc1nn(Cc2ccc(OC)cc2)c2cc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CNCC4)ccc12.
What is the InChIKey of 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The InChIKey is IZWZBACOGGUYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N7O2/c1-33-30-26-13-10-24(17-28(26)37(36-30)20-22-8-11-25(41-2)12-9-22)38-31-23(16-21-6-4-3-5-7-21)18-35-39(31)29-19-34-15-14-27(29)32(38)40/h3-13,17-18,34H,14-16,19-20H2,1-2H3,(H,33,36).
What are the key properties of 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one has a molecular weight of 545.65 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 164783001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).