tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate

C33H32N6O4 — CID 118670585

IUPACtert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CN(Cc2cccc(-c3ccc4cnn(-c5cccc(C#N)n5)c4c3)n2)C(=O)OC(C)(C)C)c(OC)c1
InChIInChI=1S/C33H32N6O4/c1-33(2,3)43-32(40)38(20-24-14-15-27(41-4)17-30(24)42-5)21-26-9-6-10-28(36-26)22-12-13-23-19-35-39(29(23)16-22)31-11-7-8-25(18-34)37-31/h6-17,19H,20-21H2,1-5H3
InChIKeyDJGUZKAGUJQZIZ-UHFFFAOYSA-N
MW576.66 g/mol
LogP6.31
Rot. Bonds8

About tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate

tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate (PubChem CID 118670585) has the molecular formula C33H32N6O4 and a molecular weight of 576.66 g/mol. Its IUPAC name is tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate
PubChem CID118670585
Molecular FormulaC33H32N6O4
Molecular Weight576.66 g/mol
Exact Mass576.25
IUPAC Nametert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CN(Cc2cccc(-c3ccc4cnn(-c5cccc(C#N)n5)c4c3)n2)C(=O)OC(C)(C)C)c(OC)c1
InChIInChI=1S/C33H32N6O4/c1-33(2,3)43-32(40)38(20-24-14-15-27(41-4)17-30(24)42-5)21-26-9-6-10-28(36-26)22-12-13-23-19-35-39(29(23)16-22)31-11-7-8-25(18-34)37-31/h6-17,19H,20-21H2,1-5H3
InChIKeyDJGUZKAGUJQZIZ-UHFFFAOYSA-N
XLogP6.31
TPSA115.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.66
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate (CID 118670585) is tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate is COc1ccc(CN(Cc2cccc(-c3ccc4cnn(-c5cccc(C#N)n5)c4c3)n2)C(=O)OC(C)(C)C)c(OC)c1.
What is the InChIKey of tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate?
The InChIKey is DJGUZKAGUJQZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O4/c1-33(2,3)43-32(40)38(20-24-14-15-27(41-4)17-30(24)42-5)21-26-9-6-10-28(36-26)22-12-13-23-19-35-39(29(23)16-22)31-11-7-8-25(18-34)37-31/h6-17,19H,20-21H2,1-5H3.
What are the key properties of tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate?
tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate has a molecular weight of 576.66 g/mol, XLogP of 6.31, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate is sourced from PubChem (CID 118670585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).