methyl 5-[2-(dimethylamino)ethyl-methylamino]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxylate

C26H32N6O3 — CID 118338505

IUPACmethyl 5-[2-(dimethylamino)ethyl-methylamino]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1c(N(C)CCN(C)C)cc(-c2ccc3c(c2)ncn3C2CCCOC2)c2nc[nH]c12
InChIInChI=1S/C26H32N6O3/c1-30(2)9-10-31(3)22-13-19(24-25(28-15-27-24)23(22)26(33)34-4)17-7-8-21-20(12-17)29-16-32(21)18-6-5-11-35-14-18/h7-8,12-13,15-16,18H,5-6,9-11,14H2,1-4H3,(H,27,28)
InChIKeyQOJZNTUULCQXCP-UHFFFAOYSA-N
MW476.58 g/mol
LogP3.72
Rot. Bonds7

About methyl 5-[2-(dimethylamino)ethyl-methylamino]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxylate

methyl 5-[2-(dimethylamino)ethyl-methylamino]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxylate (PubChem CID 118338505) has the molecular formula C26H32N6O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is methyl 5-[2-(dimethylamino)ethyl-methylamino]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(dimethylamino)ethyl-methylamino]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxylate
PubChem CID118338505
Molecular FormulaC26H32N6O3
Molecular Weight476.58 g/mol
Exact Mass476.25
IUPAC Namemethyl 5-[2-(dimethylamino)ethyl-methylamino]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1c(N(C)CCN(C)C)cc(-c2ccc3c(c2)ncn3C2CCCOC2)c2nc[nH]c12
InChIInChI=1S/C26H32N6O3/c1-30(2)9-10-31(3)22-13-19(24-25(28-15-27-24)23(22)26(33)34-4)17-7-8-21-20(12-17)29-16-32(21)18-6-5-11-35-14-18/h7-8,12-13,15-16,18H,5-6,9-11,14H2,1-4H3,(H,27,28)
InChIKeyQOJZNTUULCQXCP-UHFFFAOYSA-N
XLogP3.72
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 5-[2-(dimethylamino)ethyl-methylamino]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxylate with MolForge

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Related Compounds

5-[2-(dimethylamino)ethyl-methylamino]-7-[1-[(1S,3S)-3-methylcyclohexyl]benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide
CID 126481107
7-(1-cyclohexylbenzimidazol-5-yl)-5-[methyl(2-pyrrolidin-1-ylethyl)amino]-3H-benzimidazole-4-carboxamide
CID 118338325
7-(1-cyclohexylbenzimidazol-5-yl)-5-[2-(dimethylamino)ethoxy]-3H-benzimidazole-4-carboxamide
CID 118350321
5-[2-(dimethylamino)ethyl-methylamino]-7-(1-phenylbenzimidazol-5-yl)-3H-benzimidazole-4-carboxamide
CID 118342564
methyl 2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[3-(dimethylamino)propyl-methylamino]-3-nitrobenzoate
CID 118338322
methyl 2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[2-hydroxyethyl(methyl)amino]-3-nitrobenzoate
CID 118338237
acetamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-fluoro-3H-benzimidazole-4-carboxylic acid
CID 162176315
5-[2-(dimethylamino)ethyl-methylamino]-7-[(3E)-3-methoxyimino-1,2-dihydroinden-5-yl]-3H-benzimidazole-4-carboxamide
CID 118338886
2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[2-methoxyethyl(methyl)amino]-3-nitrobenzamide
CID 118338418
5-bromo-1-(oxan-3-yl)benzimidazole
CID 118338387
methyl 4-amino-5-(1-cyclohexylbenzimidazol-5-yl)-2-(4-hydroxypiperidin-1-yl)thiophene-3-carboxylate
CID 118339121
(3R,4R)-1-[7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]-4-(hydroxymethyl)piperidin-3-ol
CID 118338197

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(dimethylamino)ethyl-methylamino]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 5-[2-(dimethylamino)ethyl-methylamino]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxylate (CID 118338505) is methyl 5-[2-(dimethylamino)ethyl-methylamino]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 5-[2-(dimethylamino)ethyl-methylamino]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 5-[2-(dimethylamino)ethyl-methylamino]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxylate is COC(=O)c1c(N(C)CCN(C)C)cc(-c2ccc3c(c2)ncn3C2CCCOC2)c2nc[nH]c12.
What is the InChIKey of methyl 5-[2-(dimethylamino)ethyl-methylamino]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxylate?
The InChIKey is QOJZNTUULCQXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3/c1-30(2)9-10-31(3)22-13-19(24-25(28-15-27-24)23(22)26(33)34-4)17-7-8-21-20(12-17)29-16-32(21)18-6-5-11-35-14-18/h7-8,12-13,15-16,18H,5-6,9-11,14H2,1-4H3,(H,27,28).
What are the key properties of methyl 5-[2-(dimethylamino)ethyl-methylamino]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxylate?
methyl 5-[2-(dimethylamino)ethyl-methylamino]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxylate has a molecular weight of 476.58 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(dimethylamino)ethyl-methylamino]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxylate is sourced from PubChem (CID 118338505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).