7-(1-cyclohexylbenzimidazol-5-yl)-5-[methyl(2-piperidin-1-ylethyl)amino]-3H-benzimidazole-4-carboxamide;5-[2-(dimethylamino)ethyl-methylamino]-7-(9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)-3H-benzimidazole-4-carboxamide

C51H62N14O3 — CID 118338250

IUPAC7-(1-cyclohexylbenzimidazol-5-yl)-5-[methyl(2-piperidin-1-ylethyl)amino]-3H-benzimidazole-4-carboxamide;5-[2-(dimethylamino)ethyl-methylamino]-7-(9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)-3H-benzimidazole-4-carboxamide
SMILESCN(C)CCN(C)c1cc(-c2cc3c4c(c2)ncn4CCO3)c2nc[nH]c2c1C(N)=O.CN(CCN1CCCCC1)c1cc(-c2ccc3c(c2)ncn3C2CCCCC2)c2nc[nH]c2c1C(N)=O
InChIInChI=1S/C29H37N7O.C22H25N7O2/c1-34(14-15-35-12-6-3-7-13-35)25-17-22(27-28(32-18-31-27)26(25)29(30)37)20-10-11-24-23(16-20)33-19-36(24)21-8-4-2-5-9-21;1-27(2)4-5-28(3)16-10-14(19-20(25-11-24-19)18(16)22(23)30)13-8-15-21-17(9-13)31-7-6-29(21)12-26-15/h10-11,16-19,21H,2-9,12-15H2,1H3,(H2,30,37)(H,31,32);8-12H,4-7H2,1-3H3,(H2,23,30)(H,24,25)
InChIKeyBTUHHKSSMOEPLM-UHFFFAOYSA-N
MW919.15 g/mol
LogP7.17
Rot. Bonds13

About 7-(1-cyclohexylbenzimidazol-5-yl)-5-[methyl(2-piperidin-1-ylethyl)amino]-3H-benzimidazole-4-carboxamide;5-[2-(dimethylamino)ethyl-methylamino]-7-(9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)-3H-benzimidazole-4-carboxamide

7-(1-cyclohexylbenzimidazol-5-yl)-5-[methyl(2-piperidin-1-ylethyl)amino]-3H-benzimidazole-4-carboxamide;5-[2-(dimethylamino)ethyl-methylamino]-7-(9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)-3H-benzimidazole-4-carboxamide (PubChem CID 118338250) has the molecular formula C51H62N14O3 and a molecular weight of 919.15 g/mol. Its IUPAC name is 7-(1-cyclohexylbenzimidazol-5-yl)-5-[methyl(2-piperidin-1-ylethyl)amino]-3H-benzimidazole-4-carboxamide;5-[2-(dimethylamino)ethyl-methylamino]-7-(9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)-3H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name7-(1-cyclohexylbenzimidazol-5-yl)-5-[methyl(2-piperidin-1-ylethyl)amino]-3H-benzimidazole-4-carboxamide;5-[2-(dimethylamino)ethyl-methylamino]-7-(9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)-3H-benzimidazole-4-carboxamide
PubChem CID118338250
Molecular FormulaC51H62N14O3
Molecular Weight919.15 g/mol
Exact Mass918.51
IUPAC Name7-(1-cyclohexylbenzimidazol-5-yl)-5-[methyl(2-piperidin-1-ylethyl)amino]-3H-benzimidazole-4-carboxamide;5-[2-(dimethylamino)ethyl-methylamino]-7-(9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)-3H-benzimidazole-4-carboxamide
SMILESCN(C)CCN(C)c1cc(-c2cc3c4c(c2)ncn4CCO3)c2nc[nH]c2c1C(N)=O.CN(CCN1CCCCC1)c1cc(-c2ccc3c(c2)ncn3C2CCCCC2)c2nc[nH]c2c1C(N)=O
InChIInChI=1S/C29H37N7O.C22H25N7O2/c1-34(14-15-35-12-6-3-7-13-35)25-17-22(27-28(32-18-31-27)26(25)29(30)37)20-10-11-24-23(16-20)33-19-36(24)21-8-4-2-5-9-21;1-27(2)4-5-28(3)16-10-14(19-20(25-11-24-19)18(16)22(23)30)13-8-15-21-17(9-13)31-7-6-29(21)12-26-15/h10-11,16-19,21H,2-9,12-15H2,1H3,(H2,30,37)(H,31,32);8-12H,4-7H2,1-3H3,(H2,23,30)(H,24,25)
InChIKeyBTUHHKSSMOEPLM-UHFFFAOYSA-N
XLogP7.17
TPSA201.37 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.15
LogP ≤ 57.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 7-(1-cyclohexylbenzimidazol-5-yl)-5-[methyl(2-piperidin-1-ylethyl)amino]-3H-benzimidazole-4-carboxamide;5-[2-(dimethylamino)ethyl-methylamino]-7-(9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)-3H-benzimidazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(1-cyclohexylbenzimidazol-5-yl)-5-[methyl(2-piperidin-1-ylethyl)amino]-3H-benzimidazole-4-carboxamide;5-[2-(dimethylamino)ethyl-methylamino]-7-(9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)-3H-benzimidazole-4-carboxamide?
The IUPAC name of 7-(1-cyclohexylbenzimidazol-5-yl)-5-[methyl(2-piperidin-1-ylethyl)amino]-3H-benzimidazole-4-carboxamide;5-[2-(dimethylamino)ethyl-methylamino]-7-(9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)-3H-benzimidazole-4-carboxamide (CID 118338250) is 7-(1-cyclohexylbenzimidazol-5-yl)-5-[methyl(2-piperidin-1-ylethyl)amino]-3H-benzimidazole-4-carboxamide;5-[2-(dimethylamino)ethyl-methylamino]-7-(9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)-3H-benzimidazole-4-carboxamide.
What is the SMILES notation for 7-(1-cyclohexylbenzimidazol-5-yl)-5-[methyl(2-piperidin-1-ylethyl)amino]-3H-benzimidazole-4-carboxamide;5-[2-(dimethylamino)ethyl-methylamino]-7-(9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)-3H-benzimidazole-4-carboxamide?
The canonical SMILES for 7-(1-cyclohexylbenzimidazol-5-yl)-5-[methyl(2-piperidin-1-ylethyl)amino]-3H-benzimidazole-4-carboxamide;5-[2-(dimethylamino)ethyl-methylamino]-7-(9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)-3H-benzimidazole-4-carboxamide is CN(C)CCN(C)c1cc(-c2cc3c4c(c2)ncn4CCO3)c2nc[nH]c2c1C(N)=O.CN(CCN1CCCCC1)c1cc(-c2ccc3c(c2)ncn3C2CCCCC2)c2nc[nH]c2c1C(N)=O.
What is the InChIKey of 7-(1-cyclohexylbenzimidazol-5-yl)-5-[methyl(2-piperidin-1-ylethyl)amino]-3H-benzimidazole-4-carboxamide;5-[2-(dimethylamino)ethyl-methylamino]-7-(9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)-3H-benzimidazole-4-carboxamide?
The InChIKey is BTUHHKSSMOEPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O.C22H25N7O2/c1-34(14-15-35-12-6-3-7-13-35)25-17-22(27-28(32-18-31-27)26(25)29(30)37)20-10-11-24-23(16-20)33-19-36(24)21-8-4-2-5-9-21;1-27(2)4-5-28(3)16-10-14(19-20(25-11-24-19)18(16)22(23)30)13-8-15-21-17(9-13)31-7-6-29(21)12-26-15/h10-11,16-19,21H,2-9,12-15H2,1H3,(H2,30,37)(H,31,32);8-12H,4-7H2,1-3H3,(H2,23,30)(H,24,25).
What are the key properties of 7-(1-cyclohexylbenzimidazol-5-yl)-5-[methyl(2-piperidin-1-ylethyl)amino]-3H-benzimidazole-4-carboxamide;5-[2-(dimethylamino)ethyl-methylamino]-7-(9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)-3H-benzimidazole-4-carboxamide?
7-(1-cyclohexylbenzimidazol-5-yl)-5-[methyl(2-piperidin-1-ylethyl)amino]-3H-benzimidazole-4-carboxamide;5-[2-(dimethylamino)ethyl-methylamino]-7-(9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)-3H-benzimidazole-4-carboxamide has a molecular weight of 919.15 g/mol, XLogP of 7.17, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-cyclohexylbenzimidazol-5-yl)-5-[methyl(2-piperidin-1-ylethyl)amino]-3H-benzimidazole-4-carboxamide;5-[2-(dimethylamino)ethyl-methylamino]-7-(9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)-3H-benzimidazole-4-carboxamide is sourced from PubChem (CID 118338250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).