methyl 2-[[4-[[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazole-5-carboxylate

C26H33N5O4 — CID 152853319

IUPACmethyl 2-[[4-[[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(Cc3cc(CN4CCN(C(=O)OC(C)(C)C)C[C@H]4C)ccn3)[nH]c2c1
InChIInChI=1S/C26H33N5O4/c1-17-15-31(25(33)35-26(2,3)4)11-10-30(17)16-18-8-9-27-20(12-18)14-23-28-21-7-6-19(24(32)34-5)13-22(21)29-23/h6-9,12-13,17H,10-11,14-16H2,1-5H3,(H,28,29)/t17-/m1/s1
InChIKeyTVUMRJFMHKPXDS-QGZVFWFLSA-N
MW479.58 g/mol
LogP3.78
Rot. Bonds5

About methyl 2-[[4-[[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazole-5-carboxylate

methyl 2-[[4-[[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazole-5-carboxylate (PubChem CID 152853319) has the molecular formula C26H33N5O4 and a molecular weight of 479.58 g/mol. Its IUPAC name is methyl 2-[[4-[[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazole-5-carboxylate
PubChem CID152853319
Molecular FormulaC26H33N5O4
Molecular Weight479.58 g/mol
Exact Mass479.25
IUPAC Namemethyl 2-[[4-[[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(Cc3cc(CN4CCN(C(=O)OC(C)(C)C)C[C@H]4C)ccn3)[nH]c2c1
InChIInChI=1S/C26H33N5O4/c1-17-15-31(25(33)35-26(2,3)4)11-10-30(17)16-18-8-9-27-20(12-18)14-23-28-21-7-6-19(24(32)34-5)13-22(21)29-23/h6-9,12-13,17H,10-11,14-16H2,1-5H3,(H,28,29)/t17-/m1/s1
InChIKeyTVUMRJFMHKPXDS-QGZVFWFLSA-N
XLogP3.78
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[4-[[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072537
methyl 2-[[4-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazole-5-carboxylate
CID 137490099
tert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 97177200
tert-butyl 3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71635020
tert-butyl 4-[[3-(2-chloropyrimidin-4-yl)-4-methylphenyl]methyl]-3-methylpiperazine-1-carboxylate
CID 87247322
tert-butyl (3R)-4-[(6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate
CID 86329298
methyl 2-benzyl-3H-benzimidazole-5-carboxylate
CID 4915686
tert-butyl (3S)-4-[(4-bromo-3,5-dimethylphenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 170919256
tert-butyl (3S)-4-[(3-bromo-4-chlorophenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 142483084
tert-butyl (3R)-4-[[4-bromo-3-(methoxymethyl)phenyl]methyl]-3-methylpiperazine-1-carboxylate
CID 170919014
(2S)-1-[(2-bromo-4-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97173979
tert-butyl 4-[[3-[[(2R,6S)-4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate
CID 118367412

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[4-[[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazole-5-carboxylate (CID 152853319) is methyl 2-[[4-[[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[4-[[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[4-[[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(Cc3cc(CN4CCN(C(=O)OC(C)(C)C)C[C@H]4C)ccn3)[nH]c2c1.
What is the InChIKey of methyl 2-[[4-[[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is TVUMRJFMHKPXDS-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H33N5O4/c1-17-15-31(25(33)35-26(2,3)4)11-10-30(17)16-18-8-9-27-20(12-18)14-23-28-21-7-6-19(24(32)34-5)13-22(21)29-23/h6-9,12-13,17H,10-11,14-16H2,1-5H3,(H,28,29)/t17-/m1/s1.
What are the key properties of methyl 2-[[4-[[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazole-5-carboxylate?
methyl 2-[[4-[[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 479.58 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 152853319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).