2-[[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]methyl]-N-(2-hydroxy-2-quinolin-4-ylethyl)-3-methylbenzimidazole-5-carboxamide

C29H27N9O2 — CID 18537952

IUPAC2-[[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]methyl]-N-(2-hydroxy-2-quinolin-4-ylethyl)-3-methylbenzimidazole-5-carboxamide
SMILESCn1c(Cc2nc3ccc(N=C(N)N)cc3[nH]2)nc2ccc(C(=O)NCC(O)c3ccnc4ccccc34)cc21
InChIInChI=1S/C29H27N9O2/c1-38-24-12-16(28(40)33-15-25(39)19-10-11-32-20-5-3-2-4-18(19)20)6-8-22(24)37-27(38)14-26-35-21-9-7-17(34-29(30)31)13-23(21)36-26/h2-13,25,39H,14-15H2,1H3,(H,33,40)(H,35,36)(H4,30,31,34)
InChIKeyQTONPWXLEOWNHH-UHFFFAOYSA-N
MW533.60 g/mol
LogP2.96
Rot. Bonds7

About 2-[[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]methyl]-N-(2-hydroxy-2-quinolin-4-ylethyl)-3-methylbenzimidazole-5-carboxamide

2-[[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]methyl]-N-(2-hydroxy-2-quinolin-4-ylethyl)-3-methylbenzimidazole-5-carboxamide (PubChem CID 18537952) has the molecular formula C29H27N9O2 and a molecular weight of 533.60 g/mol. Its IUPAC name is 2-[[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]methyl]-N-(2-hydroxy-2-quinolin-4-ylethyl)-3-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]methyl]-N-(2-hydroxy-2-quinolin-4-ylethyl)-3-methylbenzimidazole-5-carboxamide
PubChem CID18537952
Molecular FormulaC29H27N9O2
Molecular Weight533.60 g/mol
Exact Mass533.23
IUPAC Name2-[[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]methyl]-N-(2-hydroxy-2-quinolin-4-ylethyl)-3-methylbenzimidazole-5-carboxamide
SMILESCn1c(Cc2nc3ccc(N=C(N)N)cc3[nH]2)nc2ccc(C(=O)NCC(O)c3ccnc4ccccc34)cc21
InChIInChI=1S/C29H27N9O2/c1-38-24-12-16(28(40)33-15-25(39)19-10-11-32-20-5-3-2-4-18(19)20)6-8-22(24)37-27(38)14-26-35-21-9-7-17(34-29(30)31)13-23(21)36-26/h2-13,25,39H,14-15H2,1H3,(H,33,40)(H,35,36)(H4,30,31,34)
InChIKeyQTONPWXLEOWNHH-UHFFFAOYSA-N
XLogP2.96
TPSA173.12 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 52.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]methyl]-N-(2-hydroxy-2-quinolin-4-ylethyl)-3-methylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]methyl]-N-(2-hydroxy-2-quinolin-4-ylethyl)-3-methylbenzimidazole-5-carboxamide (CID 18537952) is 2-[[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]methyl]-N-(2-hydroxy-2-quinolin-4-ylethyl)-3-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]methyl]-N-(2-hydroxy-2-quinolin-4-ylethyl)-3-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]methyl]-N-(2-hydroxy-2-quinolin-4-ylethyl)-3-methylbenzimidazole-5-carboxamide is Cn1c(Cc2nc3ccc(N=C(N)N)cc3[nH]2)nc2ccc(C(=O)NCC(O)c3ccnc4ccccc34)cc21.
What is the InChIKey of 2-[[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]methyl]-N-(2-hydroxy-2-quinolin-4-ylethyl)-3-methylbenzimidazole-5-carboxamide?
The InChIKey is QTONPWXLEOWNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N9O2/c1-38-24-12-16(28(40)33-15-25(39)19-10-11-32-20-5-3-2-4-18(19)20)6-8-22(24)37-27(38)14-26-35-21-9-7-17(34-29(30)31)13-23(21)36-26/h2-13,25,39H,14-15H2,1H3,(H,33,40)(H,35,36)(H4,30,31,34).
What are the key properties of 2-[[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]methyl]-N-(2-hydroxy-2-quinolin-4-ylethyl)-3-methylbenzimidazole-5-carboxamide?
2-[[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]methyl]-N-(2-hydroxy-2-quinolin-4-ylethyl)-3-methylbenzimidazole-5-carboxamide has a molecular weight of 533.60 g/mol, XLogP of 2.96, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]methyl]-N-(2-hydroxy-2-quinolin-4-ylethyl)-3-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 18537952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).