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

C32H35N7 — CID 25003992

IUPAC1-[(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
SMILESCc1ccc2nc(CN(Cc3nc4ccc(C)cc4[nH]3)C[C@H]3Cc4c([nH]c5cc(C)ccc45)CN3C)[nH]c2c1
InChIInChI=1S/C32H35N7/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/h5-13,22,33H,14-18H2,1-4H3,(H,34,36)(H,35,37)/t22-/m1/s1
InChIKeyPPFDIFQQCJGCFA-JOCHJYFZSA-N
MW517.68 g/mol
LogP5.90
Rot. Bonds6

About 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

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 (PubChem CID 25003992) has the molecular formula C32H35N7 and a molecular weight of 517.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID25003992
Molecular FormulaC32H35N7
Molecular Weight517.68 g/mol
Exact Mass517.30
IUPAC Name1-[(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
SMILESCc1ccc2nc(CN(Cc3nc4ccc(C)cc4[nH]3)C[C@H]3Cc4c([nH]c5cc(C)ccc45)CN3C)[nH]c2c1
InChIInChI=1S/C32H35N7/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/h5-13,22,33H,14-18H2,1-4H3,(H,34,36)(H,35,37)/t22-/m1/s1
InChIKeyPPFDIFQQCJGCFA-JOCHJYFZSA-N
XLogP5.90
TPSA79.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.68
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-methyl-1-(6-methyl-1H-benzimidazol-2-yl)-N-[(1,4,5-trimethylimidazol-2-yl)methyl]methanamine
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3,4,8-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
CID 170405728
2-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-methyl-1H-benzimidazole
CID 7425567
2-(cyclohexylmethyl)-6-methyl-1H-benzimidazole
CID 10082509
6-methyl-2-(pyrrolidin-2-ylmethyl)-1H-benzimidazole
CID 61371342
N,N-dimethyl-2-(6-methyl-1H-benzimidazol-2-yl)ethanamine
CID 45040735
2,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 687265
1-[6-[methyl-[(6-methyl-1H-benzimidazol-2-yl)methyl]amino]pyrimidin-4-yl]piperidin-4-ol
CID 134708759
2-(6-methyl-1H-benzimidazol-2-yl)ethanamine;dihydrochloride
CID 19195701
2-[(4-methoxyphenyl)methyl]-6-methyl-1H-benzimidazole
CID 924813
2-[(6-methyl-1H-benzimidazol-2-yl)methyl]phenol
CID 80740442
6-methyl-2-(6-phenylhexyl)-1H-benzimidazole
CID 139625761

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 25003992) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2nc(CN(Cc3nc4ccc(C)cc4[nH]3)C[C@H]3Cc4c([nH]c5cc(C)ccc45)CN3C)[nH]c2c1.
What is the InChIKey of 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?
The InChIKey is PPFDIFQQCJGCFA-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H35N7/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/h5-13,22,33H,14-18H2,1-4H3,(H,34,36)(H,35,37)/t22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 517.68 g/mol, XLogP of 5.90, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25003992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).