methane;methyl 3-(3-methoxypropyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-5-carboxylate;methyl 3-(3-methoxypropyl)-2-piperidin-3-ylbenzimidazole-5-carboxylate

C42H62N6O8 — CID 158042669

IUPACmethane;methyl 3-(3-methoxypropyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-5-carboxylate;methyl 3-(3-methoxypropyl)-2-piperidin-3-ylbenzimidazole-5-carboxylate
SMILESC.COCCCn1c(C2CCCN(C(=O)OC(C)(C)C)C2)nc2ccc(C(=O)OC)cc21.COCCCn1c(C2CCCNC2)nc2ccc(C(=O)OC)cc21
InChIInChI=1S/C23H33N3O5.C18H25N3O3.CH4/c1-23(2,3)31-22(28)25-11-6-8-17(15-25)20-24-18-10-9-16(21(27)30-5)14-19(18)26(20)12-7-13-29-4;1-23-10-4-9-21-16-11-13(18(22)24-2)6-7-15(16)20-17(21)14-5-3-8-19-12-14;/h9-10,14,17H,6-8,11-13,15H2,1-5H3;6-7,11,14,19H,3-5,8-10,12H2,1-2H3;1H4
InChIKeyFINPNVRFEKURPW-UHFFFAOYSA-N
MW778.99 g/mol
LogP6.94
Rot. Bonds12

About methane;methyl 3-(3-methoxypropyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-5-carboxylate;methyl 3-(3-methoxypropyl)-2-piperidin-3-ylbenzimidazole-5-carboxylate

methane;methyl 3-(3-methoxypropyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-5-carboxylate;methyl 3-(3-methoxypropyl)-2-piperidin-3-ylbenzimidazole-5-carboxylate (PubChem CID 158042669) has the molecular formula C42H62N6O8 and a molecular weight of 778.99 g/mol. Its IUPAC name is methane;methyl 3-(3-methoxypropyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-5-carboxylate;methyl 3-(3-methoxypropyl)-2-piperidin-3-ylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethane;methyl 3-(3-methoxypropyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-5-carboxylate;methyl 3-(3-methoxypropyl)-2-piperidin-3-ylbenzimidazole-5-carboxylate
PubChem CID158042669
Molecular FormulaC42H62N6O8
Molecular Weight778.99 g/mol
Exact Mass778.46
IUPAC Namemethane;methyl 3-(3-methoxypropyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-5-carboxylate;methyl 3-(3-methoxypropyl)-2-piperidin-3-ylbenzimidazole-5-carboxylate
SMILESC.COCCCn1c(C2CCCN(C(=O)OC(C)(C)C)C2)nc2ccc(C(=O)OC)cc21.COCCCn1c(C2CCCNC2)nc2ccc(C(=O)OC)cc21
InChIInChI=1S/C23H33N3O5.C18H25N3O3.CH4/c1-23(2,3)31-22(28)25-11-6-8-17(15-25)20-24-18-10-9-16(21(27)30-5)14-19(18)26(20)12-7-13-29-4;1-23-10-4-9-21-16-11-13(18(22)24-2)6-7-15(16)20-17(21)14-5-3-8-19-12-14;/h9-10,14,17H,6-8,11-13,15H2,1-5H3;6-7,11,14,19H,3-5,8-10,12H2,1-2H3;1H4
InChIKeyFINPNVRFEKURPW-UHFFFAOYSA-N
XLogP6.94
TPSA148.27 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.99
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methane;methyl 3-(3-methoxypropyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-5-carboxylate;methyl 3-(3-methoxypropyl)-2-piperidin-3-ylbenzimidazole-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

Related Compounds

Brd4770
CID 72193870
ethyl 2-[4-(1-piperidyl)phenyl]-1H-benzimidazole-5-carboxylate
CID 126720627
methyl 4-(6-(diisopentylcarbamoyl)-1-(3-(piperidin-1-yl)propyl)-1H-benzo[d]imidazol-2-ylamino)benzoate
CID 44432941
methyl 4-({[2-(4-amino-1,2,5-oxadiazol-3-yl)-1H-benzimidazol-1-yl]acetyl}amino)benzoate
CID 1017540
4-{2-[2-(4-Amino-furazan-3-yl)-benzoimidazol-1-yl]-acetylamino}-benzoic acid isopropyl ester
CID 3143915
methyl 2-(3-oxo-3H-spiro[isobenzofuran-1,4''-piperidine]-1''-yl)-1H-benzo[d]imidazole-5-carboxylate
CID 20587808
methyl 4-(6-(diisopentylcarbamoyl)-1-(3-(piperidin-1-yl)propyl)-1H-benzo[d]imidazol-2-yl)benzoate
CID 44432960
2-(3-Cyclopropyl-2,4-dioxo-3,4-dihydro-2H-quinazolin-1-ylmethyl)-1-(3-methyl-butyl)-1H-benzoimidazole-5-carboxylic acid methyl ester
CID 44433616
methyl 2-[(7-benzyl-3-cyclopropyl-2,6-dioxopurin-8-yl)methyl]-3H-benzimidazole-5-carboxylate
CID 122519694
(3,5,6-trimethylpyrazin-2-yl)methyl 3-[[1-methyl-2-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 137630358
(3,5,6-trimethylpyrazin-2-yl)methyl 3-[[1-methyl-2-[[4-(N-propan-2-yloxycarbonylcarbamimidoyl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 137630360
(3,5,6-trimethylpyrazin-2-yl)methyl 3-[[1-methyl-2-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 137630365

Frequently Asked Questions

What is the IUPAC name of methane;methyl 3-(3-methoxypropyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-5-carboxylate;methyl 3-(3-methoxypropyl)-2-piperidin-3-ylbenzimidazole-5-carboxylate?
The IUPAC name of methane;methyl 3-(3-methoxypropyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-5-carboxylate;methyl 3-(3-methoxypropyl)-2-piperidin-3-ylbenzimidazole-5-carboxylate (CID 158042669) is methane;methyl 3-(3-methoxypropyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-5-carboxylate;methyl 3-(3-methoxypropyl)-2-piperidin-3-ylbenzimidazole-5-carboxylate.
What is the SMILES notation for methane;methyl 3-(3-methoxypropyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-5-carboxylate;methyl 3-(3-methoxypropyl)-2-piperidin-3-ylbenzimidazole-5-carboxylate?
The canonical SMILES for methane;methyl 3-(3-methoxypropyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-5-carboxylate;methyl 3-(3-methoxypropyl)-2-piperidin-3-ylbenzimidazole-5-carboxylate is C.COCCCn1c(C2CCCN(C(=O)OC(C)(C)C)C2)nc2ccc(C(=O)OC)cc21.COCCCn1c(C2CCCNC2)nc2ccc(C(=O)OC)cc21.
What is the InChIKey of methane;methyl 3-(3-methoxypropyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-5-carboxylate;methyl 3-(3-methoxypropyl)-2-piperidin-3-ylbenzimidazole-5-carboxylate?
The InChIKey is FINPNVRFEKURPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O5.C18H25N3O3.CH4/c1-23(2,3)31-22(28)25-11-6-8-17(15-25)20-24-18-10-9-16(21(27)30-5)14-19(18)26(20)12-7-13-29-4;1-23-10-4-9-21-16-11-13(18(22)24-2)6-7-15(16)20-17(21)14-5-3-8-19-12-14;/h9-10,14,17H,6-8,11-13,15H2,1-5H3;6-7,11,14,19H,3-5,8-10,12H2,1-2H3;1H4.
What are the key properties of methane;methyl 3-(3-methoxypropyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-5-carboxylate;methyl 3-(3-methoxypropyl)-2-piperidin-3-ylbenzimidazole-5-carboxylate?
methane;methyl 3-(3-methoxypropyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-5-carboxylate;methyl 3-(3-methoxypropyl)-2-piperidin-3-ylbenzimidazole-5-carboxylate has a molecular weight of 778.99 g/mol, XLogP of 6.94, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 3-(3-methoxypropyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-5-carboxylate;methyl 3-(3-methoxypropyl)-2-piperidin-3-ylbenzimidazole-5-carboxylate is sourced from PubChem (CID 158042669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).