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

C26H32ClN5O4 — CID 123878928

IUPACtert-butyl 3-[7-chloro-6-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate
SMILESCOc1ccc2nc(NC(=O)c3ccnc(C)c3)n(C3CCCCN(C(=O)OC(C)(C)C)C3)c2c1Cl
InChIInChI=1S/C26H32ClN5O4/c1-16-14-17(11-12-28-16)23(33)30-24-29-19-9-10-20(35-5)21(27)22(19)32(24)18-8-6-7-13-31(15-18)25(34)36-26(2,3)4/h9-12,14,18H,6-8,13,15H2,1-5H3,(H,29,30,33)
InChIKeyWSEIUUWHPOQHHJ-UHFFFAOYSA-N
MW514.03 g/mol
LogP5.62
Rot. Bonds4

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

tert-butyl 3-[7-chloro-6-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate (PubChem CID 123878928) has the molecular formula C26H32ClN5O4 and a molecular weight of 514.03 g/mol. Its IUPAC name is tert-butyl 3-[7-chloro-6-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-chloro-6-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate
PubChem CID123878928
Molecular FormulaC26H32ClN5O4
Molecular Weight514.03 g/mol
Exact Mass513.21
IUPAC Nametert-butyl 3-[7-chloro-6-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate
SMILESCOc1ccc2nc(NC(=O)c3ccnc(C)c3)n(C3CCCCN(C(=O)OC(C)(C)C)C3)c2c1Cl
InChIInChI=1S/C26H32ClN5O4/c1-16-14-17(11-12-28-16)23(33)30-24-29-19-9-10-20(35-5)21(27)22(19)32(24)18-8-6-7-13-31(15-18)25(34)36-26(2,3)4/h9-12,14,18H,6-8,13,15H2,1-5H3,(H,29,30,33)
InChIKeyWSEIUUWHPOQHHJ-UHFFFAOYSA-N
XLogP5.62
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.03
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[7-chloro-6-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-[2-[(2-methylpyridine-4-carbonyl)amino]-7,8-dihydro-[1,4]dioxino[2,3-g]benzimidazol-1-yl]azepane-1-carboxylate
CID 118400791
tert-butyl 3-(2-amino-7-chloro-6-methoxybenzimidazol-1-yl)azepane-1-carboxylate
CID 118224094
N-[1-(1-but-2-enoylazepan-3-yl)-7-chloro-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 140679986
tert-butyl (3R)-3-[7-chloro-2-[[2-[(4-chloropyrimidin-5-yl)methyl]pyridine-4-carbonyl]amino]-6-hydroxybenzimidazol-1-yl]azepane-1-carboxylate
CID 129299276
tert-butyl 3-[2-[(2-methylpyridine-4-carbonyl)amino]-7-(1-phenylmethoxycarbonylpiperidin-4-yl)oxybenzimidazol-1-yl]azepane-1-carboxylate
CID 175296021
N-[1-[(3R)-azepan-3-yl]-7-chloro-5-methylbenzimidazol-2-yl]-2-methylpyridine-4-carboxamide;tert-butyl (3R)-3-[7-chloro-5-methyl-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate;N-[7-chloro-5-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;ethenyl formate;methane
CID 161177092
tert-butyl N-[(E)-4-[(3R)-3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepan-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate
CID 118223855
tert-butyl (3R)-3-[2-[(2,6-dimethylpyridine-4-carbonyl)amino]-7-methyl-5-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]azepane-1-carboxylate
CID 118223935
tert-butyl (3R)-3-[7-chloro-6-hydroxy-2-[[2-[(3-methylsulfonyloxyoxolan-2-yl)methyl]pyridine-4-carbonyl]amino]benzimidazol-1-yl]azepane-1-carboxylate
CID 146587829
dicesium;acetylene;tert-butyl (3R)-3-[7-chloro-6-hydroxy-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate;tert-butyl (3R)-3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-6-(oxolan-3-yloxy)benzimidazol-1-yl]azepane-1-carboxylate;N-[7-chloro-6-(oxolan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;ethenyl formate;hydride;methane;oxido formate;oxolan-3-yl methanesulfonate
CID 159467675
N-[7-chloro-1-[1-[4-(dimethylamino)-4-methylpent-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 140679989
N-[6-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-5-methoxybenzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 118223864

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-chloro-6-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate?
The IUPAC name of tert-butyl 3-[7-chloro-6-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate (CID 123878928) is tert-butyl 3-[7-chloro-6-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-chloro-6-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 3-[7-chloro-6-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate is COc1ccc2nc(NC(=O)c3ccnc(C)c3)n(C3CCCCN(C(=O)OC(C)(C)C)C3)c2c1Cl.
What is the InChIKey of tert-butyl 3-[7-chloro-6-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate?
The InChIKey is WSEIUUWHPOQHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O4/c1-16-14-17(11-12-28-16)23(33)30-24-29-19-9-10-20(35-5)21(27)22(19)32(24)18-8-6-7-13-31(15-18)25(34)36-26(2,3)4/h9-12,14,18H,6-8,13,15H2,1-5H3,(H,29,30,33).
What are the key properties of tert-butyl 3-[7-chloro-6-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate?
tert-butyl 3-[7-chloro-6-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate has a molecular weight of 514.03 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-chloro-6-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 123878928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).