tert-butyl 3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-6-(oxolan-3-yloxy)benzimidazol-1-yl]azepane-1-carboxylate

C29H36ClN5O5 — CID 123898333

IUPACtert-butyl 3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-6-(oxolan-3-yloxy)benzimidazol-1-yl]azepane-1-carboxylate
SMILESCc1cc(C(=O)Nc2nc3ccc(OC4CCOC4)c(Cl)c3n2C2CCCCN(C(=O)OC(C)(C)C)C2)ccn1
InChIInChI=1S/C29H36ClN5O5/c1-18-15-19(10-12-31-18)26(36)33-27-32-22-8-9-23(39-21-11-14-38-17-21)24(30)25(22)35(27)20-7-5-6-13-34(16-20)28(37)40-29(2,3)4/h8-10,12,15,20-21H,5-7,11,13-14,16-17H2,1-4H3,(H,32,33,36)
InChIKeyIWIKAOQYXCJTQY-UHFFFAOYSA-N
MW570.09 g/mol
LogP5.78
Rot. Bonds5

About tert-butyl 3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-6-(oxolan-3-yloxy)benzimidazol-1-yl]azepane-1-carboxylate

tert-butyl 3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-6-(oxolan-3-yloxy)benzimidazol-1-yl]azepane-1-carboxylate (PubChem CID 123898333) has the molecular formula C29H36ClN5O5 and a molecular weight of 570.09 g/mol. Its IUPAC name is tert-butyl 3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-6-(oxolan-3-yloxy)benzimidazol-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-6-(oxolan-3-yloxy)benzimidazol-1-yl]azepane-1-carboxylate
PubChem CID123898333
Molecular FormulaC29H36ClN5O5
Molecular Weight570.09 g/mol
Exact Mass569.24
IUPAC Nametert-butyl 3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-6-(oxolan-3-yloxy)benzimidazol-1-yl]azepane-1-carboxylate
SMILESCc1cc(C(=O)Nc2nc3ccc(OC4CCOC4)c(Cl)c3n2C2CCCCN(C(=O)OC(C)(C)C)C2)ccn1
InChIInChI=1S/C29H36ClN5O5/c1-18-15-19(10-12-31-18)26(36)33-27-32-22-8-9-23(39-21-11-14-38-17-21)24(30)25(22)35(27)20-7-5-6-13-34(16-20)28(37)40-29(2,3)4/h8-10,12,15,20-21H,5-7,11,13-14,16-17H2,1-4H3,(H,32,33,36)
InChIKeyIWIKAOQYXCJTQY-UHFFFAOYSA-N
XLogP5.78
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.09
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-6-(oxolan-3-yloxy)benzimidazol-1-yl]azepane-1-carboxylate 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 3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-6-(oxolan-3-yloxy)benzimidazol-1-yl]azepane-1-carboxylate?
The IUPAC name of tert-butyl 3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-6-(oxolan-3-yloxy)benzimidazol-1-yl]azepane-1-carboxylate (CID 123898333) is tert-butyl 3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-6-(oxolan-3-yloxy)benzimidazol-1-yl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-6-(oxolan-3-yloxy)benzimidazol-1-yl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-6-(oxolan-3-yloxy)benzimidazol-1-yl]azepane-1-carboxylate is Cc1cc(C(=O)Nc2nc3ccc(OC4CCOC4)c(Cl)c3n2C2CCCCN(C(=O)OC(C)(C)C)C2)ccn1.
What is the InChIKey of tert-butyl 3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-6-(oxolan-3-yloxy)benzimidazol-1-yl]azepane-1-carboxylate?
The InChIKey is IWIKAOQYXCJTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN5O5/c1-18-15-19(10-12-31-18)26(36)33-27-32-22-8-9-23(39-21-11-14-38-17-21)24(30)25(22)35(27)20-7-5-6-13-34(16-20)28(37)40-29(2,3)4/h8-10,12,15,20-21H,5-7,11,13-14,16-17H2,1-4H3,(H,32,33,36).
What are the key properties of tert-butyl 3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-6-(oxolan-3-yloxy)benzimidazol-1-yl]azepane-1-carboxylate?
tert-butyl 3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-6-(oxolan-3-yloxy)benzimidazol-1-yl]azepane-1-carboxylate has a molecular weight of 570.09 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-6-(oxolan-3-yloxy)benzimidazol-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 123898333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).