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

C25H32N6O4 — CID 137490099

IUPACmethyl 2-[[4-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(Nc3cc(CN4CCN(C(=O)OC(C)(C)C)[C@H](C)C4)ccn3)[nH]c2c1
InChIInChI=1S/C25H32N6O4/c1-16-14-30(10-11-31(16)24(33)35-25(2,3)4)15-17-8-9-26-21(12-17)29-23-27-19-7-6-18(22(32)34-5)13-20(19)28-23/h6-9,12-13,16H,10-11,14-15H2,1-5H3,(H2,26,27,28,29)/t16-/m1/s1
InChIKeyYQXXQCPEFBTPAL-MRXNPFEDSA-N
MW480.57 g/mol
LogP3.93
Rot. Bonds5

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

methyl 2-[[4-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazole-5-carboxylate (PubChem CID 137490099) has the molecular formula C25H32N6O4 and a molecular weight of 480.57 g/mol. Its IUPAC name is methyl 2-[[4-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazole-5-carboxylate
PubChem CID137490099
Molecular FormulaC25H32N6O4
Molecular Weight480.57 g/mol
Exact Mass480.25
IUPAC Namemethyl 2-[[4-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(Nc3cc(CN4CCN(C(=O)OC(C)(C)C)[C@H](C)C4)ccn3)[nH]c2c1
InChIInChI=1S/C25H32N6O4/c1-16-14-30(10-11-31(16)24(33)35-25(2,3)4)15-17-8-9-26-21(12-17)29-23-27-19-7-6-18(22(32)34-5)13-20(19)28-23/h6-9,12-13,16H,10-11,14-15H2,1-5H3,(H2,26,27,28,29)/t16-/m1/s1
InChIKeyYQXXQCPEFBTPAL-MRXNPFEDSA-N
XLogP3.93
TPSA112.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazole-5-carboxylate?
The IUPAC name of 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) is methyl 2-[[4-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[4-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[4-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(Nc3cc(CN4CCN(C(=O)OC(C)(C)C)[C@H](C)C4)ccn3)[nH]c2c1.
What is the InChIKey of methyl 2-[[4-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazole-5-carboxylate?
The InChIKey is YQXXQCPEFBTPAL-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H32N6O4/c1-16-14-30(10-11-31(16)24(33)35-25(2,3)4)15-17-8-9-26-21(12-17)29-23-27-19-7-6-18(22(32)34-5)13-20(19)28-23/h6-9,12-13,16H,10-11,14-15H2,1-5H3,(H2,26,27,28,29)/t16-/m1/s1.
What are the key properties of methyl 2-[[4-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazole-5-carboxylate?
methyl 2-[[4-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazole-5-carboxylate has a molecular weight of 480.57 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 137490099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).