methyl 4-[[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;2-propan-2-yl-1H-benzimidazole-4-carboxylic acid

C36H49N7O5 — CID 159220326

IUPACmethyl 4-[[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;2-propan-2-yl-1H-benzimidazole-4-carboxylic acid
SMILESCC(C)c1nc2c(C(=O)O)cccc2[nH]1.COC(=O)N1CCC(CN2CCC(CNC(=O)c3cccc4[nH]c(C(C)C)nc34)CC2)CC1
InChIInChI=1S/C25H37N5O3.C11H12N2O2/c1-17(2)23-27-21-6-4-5-20(22(21)28-23)24(31)26-15-18-7-11-29(12-8-18)16-19-9-13-30(14-10-19)25(32)33-3;1-6(2)10-12-8-5-3-4-7(11(14)15)9(8)13-10/h4-6,17-19H,7-16H2,1-3H3,(H,26,31)(H,27,28);3-6H,1-2H3,(H,12,13)(H,14,15)
InChIKeyKRPGGJWECXXIID-UHFFFAOYSA-N
MW659.83 g/mol
LogP5.99
Rot. Bonds8

About methyl 4-[[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;2-propan-2-yl-1H-benzimidazole-4-carboxylic acid

methyl 4-[[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;2-propan-2-yl-1H-benzimidazole-4-carboxylic acid (PubChem CID 159220326) has the molecular formula C36H49N7O5 and a molecular weight of 659.83 g/mol. Its IUPAC name is methyl 4-[[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;2-propan-2-yl-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Namemethyl 4-[[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;2-propan-2-yl-1H-benzimidazole-4-carboxylic acid
PubChem CID159220326
Molecular FormulaC36H49N7O5
Molecular Weight659.83 g/mol
Exact Mass659.38
IUPAC Namemethyl 4-[[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;2-propan-2-yl-1H-benzimidazole-4-carboxylic acid
SMILESCC(C)c1nc2c(C(=O)O)cccc2[nH]1.COC(=O)N1CCC(CN2CCC(CNC(=O)c3cccc4[nH]c(C(C)C)nc34)CC2)CC1
InChIInChI=1S/C25H37N5O3.C11H12N2O2/c1-17(2)23-27-21-6-4-5-20(22(21)28-23)24(31)26-15-18-7-11-29(12-8-18)16-19-9-13-30(14-10-19)25(32)33-3;1-6(2)10-12-8-5-3-4-7(11(14)15)9(8)13-10/h4-6,17-19H,7-16H2,1-3H3,(H,26,31)(H,27,28);3-6H,1-2H3,(H,12,13)(H,14,15)
InChIKeyKRPGGJWECXXIID-UHFFFAOYSA-N
XLogP5.99
TPSA156.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.83
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;2-propan-2-yl-1H-benzimidazole-4-carboxylic acid with MolForge

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Related Compounds

Felcisetrag
CID 11961293
US11028054, Example 111
CID 135313634
US11028054, Example 46
CID 146525317
N-[[1-[(1-acetylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide
CID 71712466
4-(4-Carbamoyl-1H-1,3-benzodiazol-2-YL)benzoic acid
CID 10755250
2-[5-[[2-Butyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155511757
2-[5-[[4-Methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155515727
2-[5-[[2-Butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155524875
2-[5-[[4-Methyl-6-(2-phenylethylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155530112
2-[5-[[2-Ethyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155530608
2-[5-[[2-Ethyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155534454
2-[5-[[6-(Benzylcarbamoyl)-2-butyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155551201

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;2-propan-2-yl-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of methyl 4-[[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;2-propan-2-yl-1H-benzimidazole-4-carboxylic acid (CID 159220326) is methyl 4-[[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;2-propan-2-yl-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for methyl 4-[[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;2-propan-2-yl-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for methyl 4-[[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;2-propan-2-yl-1H-benzimidazole-4-carboxylic acid is CC(C)c1nc2c(C(=O)O)cccc2[nH]1.COC(=O)N1CCC(CN2CCC(CNC(=O)c3cccc4[nH]c(C(C)C)nc34)CC2)CC1.
What is the InChIKey of methyl 4-[[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;2-propan-2-yl-1H-benzimidazole-4-carboxylic acid?
The InChIKey is KRPGGJWECXXIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O3.C11H12N2O2/c1-17(2)23-27-21-6-4-5-20(22(21)28-23)24(31)26-15-18-7-11-29(12-8-18)16-19-9-13-30(14-10-19)25(32)33-3;1-6(2)10-12-8-5-3-4-7(11(14)15)9(8)13-10/h4-6,17-19H,7-16H2,1-3H3,(H,26,31)(H,27,28);3-6H,1-2H3,(H,12,13)(H,14,15).
What are the key properties of methyl 4-[[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;2-propan-2-yl-1H-benzimidazole-4-carboxylic acid?
methyl 4-[[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;2-propan-2-yl-1H-benzimidazole-4-carboxylic acid has a molecular weight of 659.83 g/mol, XLogP of 5.99, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;2-propan-2-yl-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 159220326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).