N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-[(3R)-7-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine;1-[(3R)-2,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]-N,N-bis[(6-methyl-1H-benzimidazol-2-yl)methyl]methanamine;N-methyl-1-(6-methyl-1H-benzimidazol-2-yl)-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]methanamine

C82H89N19 — CID 160684757

IUPACN-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-[(3R)-7-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine;1-[(3R)-2,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]-N,N-bis[(6-methyl-1H-benzimidazol-2-yl)methyl]methanamine;N-methyl-1-(6-methyl-1H-benzimidazol-2-yl)-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]methanamine
SMILESCc1ccc2nc(CN(C)Cc3nc4ccc(C)cc4[nH]3)[nH]c2c1.Cc1ccc2nc(CN(Cc3nc4ccc(C)cc4[nH]3)C[C@H]3Cc4c([nH]c5cc(C)ccc45)CN3C)[nH]c2c1.Cc1ccc2nc([C@H]3Cc4c([nH]c5cc(C)ccc45)CN3CCN(C)Cc3nc4ccccc4[nH]3)[nH]c2c1
InChIInChI=1S/C32H35N7.C31H33N7.C19H21N5/c1-19-5-8-23-24-14-22(38(4)16-30(24)33-27(23)11-19)15-39(17-31-34-25-9-6-20(2)12-28(25)36-31)18-32-35-26-10-7-21(3)13-29(26)37-32;1-19-8-10-21-22-16-29(31-35-25-11-9-20(2)15-27(25)36-31)38(17-28(22)32-26(21)14-19)13-12-37(3)18-30-33-23-6-4-5-7-24(23)34-30;1-12-4-6-14-16(8-12)22-18(20-14)10-24(3)11-19-21-15-7-5-13(2)9-17(15)23-19/h5-13,22,33H,14-18H2,1-4H3,(H,34,36)(H,35,37);4-11,14-15,29,32H,12-13,16-18H2,1-3H3,(H,33,34)(H,35,36);4-9H,10-11H2,1-3H3,(H,20,22)(H,21,23)/t22-;29-;/m11./s1
InChIKeyROPOWMZPUWEBQA-UNMRZYIJSA-N
MW1340.75 g/mol
LogP15.36
Rot. Bonds16

About N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-[(3R)-7-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine;1-[(3R)-2,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]-N,N-bis[(6-methyl-1H-benzimidazol-2-yl)methyl]methanamine;N-methyl-1-(6-methyl-1H-benzimidazol-2-yl)-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]methanamine

N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-[(3R)-7-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine;1-[(3R)-2,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]-N,N-bis[(6-methyl-1H-benzimidazol-2-yl)methyl]methanamine;N-methyl-1-(6-methyl-1H-benzimidazol-2-yl)-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]methanamine (PubChem CID 160684757) has the molecular formula C82H89N19 and a molecular weight of 1340.75 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-[(3R)-7-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine;1-[(3R)-2,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]-N,N-bis[(6-methyl-1H-benzimidazol-2-yl)methyl]methanamine;N-methyl-1-(6-methyl-1H-benzimidazol-2-yl)-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]methanamine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-[(3R)-7-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine;1-[(3R)-2,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]-N,N-bis[(6-methyl-1H-benzimidazol-2-yl)methyl]methanamine;N-methyl-1-(6-methyl-1H-benzimidazol-2-yl)-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]methanamine
PubChem CID160684757
Molecular FormulaC82H89N19
Molecular Weight1340.75 g/mol
Exact Mass1339.75
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-[(3R)-7-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine;1-[(3R)-2,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]-N,N-bis[(6-methyl-1H-benzimidazol-2-yl)methyl]methanamine;N-methyl-1-(6-methyl-1H-benzimidazol-2-yl)-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]methanamine
SMILESCc1ccc2nc(CN(C)Cc3nc4ccc(C)cc4[nH]3)[nH]c2c1.Cc1ccc2nc(CN(Cc3nc4ccc(C)cc4[nH]3)C[C@H]3Cc4c([nH]c5cc(C)ccc45)CN3C)[nH]c2c1.Cc1ccc2nc([C@H]3Cc4c([nH]c5cc(C)ccc45)CN3CCN(C)Cc3nc4ccccc4[nH]3)[nH]c2c1
InChIInChI=1S/C32H35N7.C31H33N7.C19H21N5/c1-19-5-8-23-24-14-22(38(4)16-30(24)33-27(23)11-19)15-39(17-31-34-25-9-6-20(2)12-28(25)36-31)18-32-35-26-10-7-21(3)13-29(26)37-32;1-19-8-10-21-22-16-29(31-35-25-11-9-20(2)15-27(25)36-31)38(17-28(22)32-26(21)14-19)13-12-37(3)18-30-33-23-6-4-5-7-24(23)34-30;1-12-4-6-14-16(8-12)22-18(20-14)10-24(3)11-19-21-15-7-5-13(2)9-17(15)23-19/h5-13,22,33H,14-18H2,1-4H3,(H,34,36)(H,35,37);4-11,14-15,29,32H,12-13,16-18H2,1-3H3,(H,33,34)(H,35,36);4-9H,10-11H2,1-3H3,(H,20,22)(H,21,23)/t22-;29-;/m11./s1
InChIKeyROPOWMZPUWEBQA-UNMRZYIJSA-N
XLogP15.36
TPSA219.86 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001340.75
LogP ≤ 515.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-[(3R)-7-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine;1-[(3R)-2,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]-N,N-bis[(6-methyl-1H-benzimidazol-2-yl)methyl]methanamine;N-methyl-1-(6-methyl-1H-benzimidazol-2-yl)-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]methanamine with MolForge

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Related Compounds

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3,6-bis[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazole
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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-[(3R)-7-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine;1-[(3R)-2,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]-N,N-bis[(6-methyl-1H-benzimidazol-2-yl)methyl]methanamine;N-methyl-1-(6-methyl-1H-benzimidazol-2-yl)-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]methanamine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-[(3R)-7-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine;1-[(3R)-2,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]-N,N-bis[(6-methyl-1H-benzimidazol-2-yl)methyl]methanamine;N-methyl-1-(6-methyl-1H-benzimidazol-2-yl)-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]methanamine (CID 160684757) is N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-[(3R)-7-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine;1-[(3R)-2,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]-N,N-bis[(6-methyl-1H-benzimidazol-2-yl)methyl]methanamine;N-methyl-1-(6-methyl-1H-benzimidazol-2-yl)-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]methanamine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-[(3R)-7-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine;1-[(3R)-2,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]-N,N-bis[(6-methyl-1H-benzimidazol-2-yl)methyl]methanamine;N-methyl-1-(6-methyl-1H-benzimidazol-2-yl)-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]methanamine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-[(3R)-7-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine;1-[(3R)-2,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]-N,N-bis[(6-methyl-1H-benzimidazol-2-yl)methyl]methanamine;N-methyl-1-(6-methyl-1H-benzimidazol-2-yl)-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]methanamine is Cc1ccc2nc(CN(C)Cc3nc4ccc(C)cc4[nH]3)[nH]c2c1.Cc1ccc2nc(CN(Cc3nc4ccc(C)cc4[nH]3)C[C@H]3Cc4c([nH]c5cc(C)ccc45)CN3C)[nH]c2c1.Cc1ccc2nc([C@H]3Cc4c([nH]c5cc(C)ccc45)CN3CCN(C)Cc3nc4ccccc4[nH]3)[nH]c2c1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-[(3R)-7-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine;1-[(3R)-2,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]-N,N-bis[(6-methyl-1H-benzimidazol-2-yl)methyl]methanamine;N-methyl-1-(6-methyl-1H-benzimidazol-2-yl)-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]methanamine?
The InChIKey is ROPOWMZPUWEBQA-UNMRZYIJSA-N. The full InChI is InChI=1S/C32H35N7.C31H33N7.C19H21N5/c1-19-5-8-23-24-14-22(38(4)16-30(24)33-27(23)11-19)15-39(17-31-34-25-9-6-20(2)12-28(25)36-31)18-32-35-26-10-7-21(3)13-29(26)37-32;1-19-8-10-21-22-16-29(31-35-25-11-9-20(2)15-27(25)36-31)38(17-28(22)32-26(21)14-19)13-12-37(3)18-30-33-23-6-4-5-7-24(23)34-30;1-12-4-6-14-16(8-12)22-18(20-14)10-24(3)11-19-21-15-7-5-13(2)9-17(15)23-19/h5-13,22,33H,14-18H2,1-4H3,(H,34,36)(H,35,37);4-11,14-15,29,32H,12-13,16-18H2,1-3H3,(H,33,34)(H,35,36);4-9H,10-11H2,1-3H3,(H,20,22)(H,21,23)/t22-;29-;/m11./s1.
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-[(3R)-7-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine;1-[(3R)-2,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]-N,N-bis[(6-methyl-1H-benzimidazol-2-yl)methyl]methanamine;N-methyl-1-(6-methyl-1H-benzimidazol-2-yl)-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]methanamine?
N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-[(3R)-7-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine;1-[(3R)-2,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]-N,N-bis[(6-methyl-1H-benzimidazol-2-yl)methyl]methanamine;N-methyl-1-(6-methyl-1H-benzimidazol-2-yl)-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]methanamine has a molecular weight of 1340.75 g/mol, XLogP of 15.36, 16 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-[(3R)-7-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine;1-[(3R)-2,7-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]-N,N-bis[(6-methyl-1H-benzimidazol-2-yl)methyl]methanamine;N-methyl-1-(6-methyl-1H-benzimidazol-2-yl)-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]methanamine is sourced from PubChem (CID 160684757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).