tert-butyl 3-[2-[(2-methylpyridine-4-carbonyl)amino]-7-(1-phenylmethoxycarbonylpiperidin-4-yl)oxybenzimidazol-1-yl]azepane-1-carboxylate

C38H46N6O6 — CID 175296021

IUPACtert-butyl 3-[2-[(2-methylpyridine-4-carbonyl)amino]-7-(1-phenylmethoxycarbonylpiperidin-4-yl)oxybenzimidazol-1-yl]azepane-1-carboxylate
SMILESCc1cc(C(=O)Nc2nc3cccc(OC4CCN(C(=O)OCc5ccccc5)CC4)c3n2C2CCCCN(C(=O)OC(C)(C)C)C2)ccn1
InChIInChI=1S/C38H46N6O6/c1-26-23-28(16-19-39-26)34(45)41-35-40-31-14-10-15-32(33(31)44(35)29-13-8-9-20-43(24-29)37(47)50-38(2,3)4)49-30-17-21-42(22-18-30)36(46)48-25-27-11-6-5-7-12-27/h5-7,10-12,14-16,19,23,29-30H,8-9,13,17-18,20-22,24-25H2,1-4H3,(H,40,41,45)
InChIKeyMDYGAJHFJIQQEA-UHFFFAOYSA-N
MW682.82 g/mol
LogP7.13
Rot. Bonds7

About tert-butyl 3-[2-[(2-methylpyridine-4-carbonyl)amino]-7-(1-phenylmethoxycarbonylpiperidin-4-yl)oxybenzimidazol-1-yl]azepane-1-carboxylate

tert-butyl 3-[2-[(2-methylpyridine-4-carbonyl)amino]-7-(1-phenylmethoxycarbonylpiperidin-4-yl)oxybenzimidazol-1-yl]azepane-1-carboxylate (PubChem CID 175296021) has the molecular formula C38H46N6O6 and a molecular weight of 682.82 g/mol. Its IUPAC name is tert-butyl 3-[2-[(2-methylpyridine-4-carbonyl)amino]-7-(1-phenylmethoxycarbonylpiperidin-4-yl)oxybenzimidazol-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[(2-methylpyridine-4-carbonyl)amino]-7-(1-phenylmethoxycarbonylpiperidin-4-yl)oxybenzimidazol-1-yl]azepane-1-carboxylate
PubChem CID175296021
Molecular FormulaC38H46N6O6
Molecular Weight682.82 g/mol
Exact Mass682.35
IUPAC Nametert-butyl 3-[2-[(2-methylpyridine-4-carbonyl)amino]-7-(1-phenylmethoxycarbonylpiperidin-4-yl)oxybenzimidazol-1-yl]azepane-1-carboxylate
SMILESCc1cc(C(=O)Nc2nc3cccc(OC4CCN(C(=O)OCc5ccccc5)CC4)c3n2C2CCCCN(C(=O)OC(C)(C)C)C2)ccn1
InChIInChI=1S/C38H46N6O6/c1-26-23-28(16-19-39-26)34(45)41-35-40-31-14-10-15-32(33(31)44(35)29-13-8-9-20-43(24-29)37(47)50-38(2,3)4)49-30-17-21-42(22-18-30)36(46)48-25-27-11-6-5-7-12-27/h5-7,10-12,14-16,19,23,29-30H,8-9,13,17-18,20-22,24-25H2,1-4H3,(H,40,41,45)
InChIKeyMDYGAJHFJIQQEA-UHFFFAOYSA-N
XLogP7.13
TPSA128.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.82
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[2-[(2-methylpyridine-4-carbonyl)amino]-7-(1-phenylmethoxycarbonylpiperidin-4-yl)oxybenzimidazol-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

Related Compounds

tert-butyl (3R)-3-[2-amino-7-(1-phenylmethoxycarbonylpiperidin-4-yl)oxybenzimidazol-1-yl]azepane-1-carboxylate
CID 118401990
N-[7-(1-ethylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 129290612
2-methyl-N-[7-(oxan-4-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]pyridine-4-carboxamide
CID 123194949
tert-butyl 3-[7-chloro-6-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate
CID 123878928
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
N-[7-(1-acetylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 118401960
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
(4Z)-N-[7-(1-acetylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboximidate
CID 145281231
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
N-[7-piperidin-4-yloxy-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 140914042
tert-butyl 3-[2-amino-6-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyanilino]azepane-1-carboxylate
CID 175299081
N-[1-[1-[4-(tert-butylamino)but-2-enoyl]azepan-3-yl]-7-chlorobenzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 140679988

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[(2-methylpyridine-4-carbonyl)amino]-7-(1-phenylmethoxycarbonylpiperidin-4-yl)oxybenzimidazol-1-yl]azepane-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[(2-methylpyridine-4-carbonyl)amino]-7-(1-phenylmethoxycarbonylpiperidin-4-yl)oxybenzimidazol-1-yl]azepane-1-carboxylate (CID 175296021) is tert-butyl 3-[2-[(2-methylpyridine-4-carbonyl)amino]-7-(1-phenylmethoxycarbonylpiperidin-4-yl)oxybenzimidazol-1-yl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[(2-methylpyridine-4-carbonyl)amino]-7-(1-phenylmethoxycarbonylpiperidin-4-yl)oxybenzimidazol-1-yl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[(2-methylpyridine-4-carbonyl)amino]-7-(1-phenylmethoxycarbonylpiperidin-4-yl)oxybenzimidazol-1-yl]azepane-1-carboxylate is Cc1cc(C(=O)Nc2nc3cccc(OC4CCN(C(=O)OCc5ccccc5)CC4)c3n2C2CCCCN(C(=O)OC(C)(C)C)C2)ccn1.
What is the InChIKey of tert-butyl 3-[2-[(2-methylpyridine-4-carbonyl)amino]-7-(1-phenylmethoxycarbonylpiperidin-4-yl)oxybenzimidazol-1-yl]azepane-1-carboxylate?
The InChIKey is MDYGAJHFJIQQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N6O6/c1-26-23-28(16-19-39-26)34(45)41-35-40-31-14-10-15-32(33(31)44(35)29-13-8-9-20-43(24-29)37(47)50-38(2,3)4)49-30-17-21-42(22-18-30)36(46)48-25-27-11-6-5-7-12-27/h5-7,10-12,14-16,19,23,29-30H,8-9,13,17-18,20-22,24-25H2,1-4H3,(H,40,41,45).
What are the key properties of tert-butyl 3-[2-[(2-methylpyridine-4-carbonyl)amino]-7-(1-phenylmethoxycarbonylpiperidin-4-yl)oxybenzimidazol-1-yl]azepane-1-carboxylate?
tert-butyl 3-[2-[(2-methylpyridine-4-carbonyl)amino]-7-(1-phenylmethoxycarbonylpiperidin-4-yl)oxybenzimidazol-1-yl]azepane-1-carboxylate has a molecular weight of 682.82 g/mol, XLogP of 7.13, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[(2-methylpyridine-4-carbonyl)amino]-7-(1-phenylmethoxycarbonylpiperidin-4-yl)oxybenzimidazol-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 175296021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).