tert-butyl (3R)-3-[2-[(2,6-dimethylpyridine-4-carbonyl)amino]-7-methyl-5-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]azepane-1-carboxylate

C32H44N6O3 — CID 118223935

IUPACtert-butyl (3R)-3-[2-[(2,6-dimethylpyridine-4-carbonyl)amino]-7-methyl-5-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]azepane-1-carboxylate
SMILESCc1cc(C(=O)Nc2nc3cc(CN4CCCC4)cc(C)c3n2[C@@H]2CCCCN(C(=O)OC(C)(C)C)C2)cc(C)n1
InChIInChI=1S/C32H44N6O3/c1-21-15-24(19-36-12-9-10-13-36)18-27-28(21)38(26-11-7-8-14-37(20-26)31(40)41-32(4,5)6)30(34-27)35-29(39)25-16-22(2)33-23(3)17-25/h15-18,26H,7-14,19-20H2,1-6H3,(H,34,35,39)/t26-/m1/s1
InChIKeyOHESQPBZKDOPFF-AREMUKBSSA-N
MW560.74 g/mol
LogP6.17
Rot. Bonds5

About tert-butyl (3R)-3-[2-[(2,6-dimethylpyridine-4-carbonyl)amino]-7-methyl-5-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]azepane-1-carboxylate

tert-butyl (3R)-3-[2-[(2,6-dimethylpyridine-4-carbonyl)amino]-7-methyl-5-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]azepane-1-carboxylate (PubChem CID 118223935) has the molecular formula C32H44N6O3 and a molecular weight of 560.74 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-[(2,6-dimethylpyridine-4-carbonyl)amino]-7-methyl-5-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[2-[(2,6-dimethylpyridine-4-carbonyl)amino]-7-methyl-5-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]azepane-1-carboxylate
PubChem CID118223935
Molecular FormulaC32H44N6O3
Molecular Weight560.74 g/mol
Exact Mass560.35
IUPAC Nametert-butyl (3R)-3-[2-[(2,6-dimethylpyridine-4-carbonyl)amino]-7-methyl-5-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]azepane-1-carboxylate
SMILESCc1cc(C(=O)Nc2nc3cc(CN4CCCC4)cc(C)c3n2[C@@H]2CCCCN(C(=O)OC(C)(C)C)C2)cc(C)n1
InChIInChI=1S/C32H44N6O3/c1-21-15-24(19-36-12-9-10-13-36)18-27-28(21)38(26-11-7-8-14-37(20-26)31(40)41-32(4,5)6)30(34-27)35-29(39)25-16-22(2)33-23(3)17-25/h15-18,26H,7-14,19-20H2,1-6H3,(H,34,35,39)/t26-/m1/s1
InChIKeyOHESQPBZKDOPFF-AREMUKBSSA-N
XLogP6.17
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.74
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[(4-acetylpiperazin-1-yl)methyl]-7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide
CID 118223913
N-[1-[(3R)-1-but-2-enoylazepan-3-yl]-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-7-methylbenzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide
CID 123761621
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-[5-[(3-fluoroazetidin-1-yl)methyl]-7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 118223974
tert-butyl 3-[2-[(2-methylpyridine-4-carbonyl)amino]-7-(1-phenylmethoxycarbonylpiperidin-4-yl)oxybenzimidazol-1-yl]azepane-1-carboxylate
CID 175296021
N-[1-[1-[(E)-but-2-enoyl]azepan-3-yl]-5-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide
CID 118223860
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
N-[7-chloro-1-[1-[4-(methylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide
CID 123726005
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
N-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide
CID 72703988
N-[7-chloro-5-(2-oxopropyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 158065322

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[2-[(2,6-dimethylpyridine-4-carbonyl)amino]-7-methyl-5-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]azepane-1-carboxylate?
The IUPAC name of 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) is tert-butyl (3R)-3-[2-[(2,6-dimethylpyridine-4-carbonyl)amino]-7-methyl-5-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[2-[(2,6-dimethylpyridine-4-carbonyl)amino]-7-methyl-5-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[2-[(2,6-dimethylpyridine-4-carbonyl)amino]-7-methyl-5-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]azepane-1-carboxylate is Cc1cc(C(=O)Nc2nc3cc(CN4CCCC4)cc(C)c3n2[C@@H]2CCCCN(C(=O)OC(C)(C)C)C2)cc(C)n1.
What is the InChIKey of tert-butyl (3R)-3-[2-[(2,6-dimethylpyridine-4-carbonyl)amino]-7-methyl-5-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]azepane-1-carboxylate?
The InChIKey is OHESQPBZKDOPFF-AREMUKBSSA-N. The full InChI is InChI=1S/C32H44N6O3/c1-21-15-24(19-36-12-9-10-13-36)18-27-28(21)38(26-11-7-8-14-37(20-26)31(40)41-32(4,5)6)30(34-27)35-29(39)25-16-22(2)33-23(3)17-25/h15-18,26H,7-14,19-20H2,1-6H3,(H,34,35,39)/t26-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[2-[(2,6-dimethylpyridine-4-carbonyl)amino]-7-methyl-5-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]azepane-1-carboxylate?
tert-butyl (3R)-3-[2-[(2,6-dimethylpyridine-4-carbonyl)amino]-7-methyl-5-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]azepane-1-carboxylate has a molecular weight of 560.74 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[2-[(2,6-dimethylpyridine-4-carbonyl)amino]-7-methyl-5-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 118223935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).