methyl 2-(isoquinolin-3-ylamino)-1H-benzimidazole-4-carboxylate

C18H14N4O2 — CID 66940291

IUPACmethyl 2-(isoquinolin-3-ylamino)-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(Nc3cc4ccccc4cn3)nc12
InChIInChI=1S/C18H14N4O2/c1-24-17(23)13-7-4-8-14-16(13)22-18(20-14)21-15-9-11-5-2-3-6-12(11)10-19-15/h2-10H,1H3,(H2,19,20,21,22)
InChIKeyLPDRADRDQIXUPC-UHFFFAOYSA-N
MW318.34 g/mol
LogP3.64
Rot. Bonds3

About methyl 2-(isoquinolin-3-ylamino)-1H-benzimidazole-4-carboxylate

methyl 2-(isoquinolin-3-ylamino)-1H-benzimidazole-4-carboxylate (PubChem CID 66940291) has the molecular formula C18H14N4O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is methyl 2-(isoquinolin-3-ylamino)-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(isoquinolin-3-ylamino)-1H-benzimidazole-4-carboxylate
PubChem CID66940291
Molecular FormulaC18H14N4O2
Molecular Weight318.34 g/mol
Exact Mass318.11
IUPAC Namemethyl 2-(isoquinolin-3-ylamino)-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(Nc3cc4ccccc4cn3)nc12
InChIInChI=1S/C18H14N4O2/c1-24-17(23)13-7-4-8-14-16(13)22-18(20-14)21-15-9-11-5-2-3-6-12(11)10-19-15/h2-10H,1H3,(H2,19,20,21,22)
InChIKeyLPDRADRDQIXUPC-UHFFFAOYSA-N
XLogP3.64
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(isoquinolin-3-ylamino)-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-(isoquinolin-3-ylamino)-1H-benzimidazole-4-carboxylate (CID 66940291) is methyl 2-(isoquinolin-3-ylamino)-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-(isoquinolin-3-ylamino)-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-(isoquinolin-3-ylamino)-1H-benzimidazole-4-carboxylate is COC(=O)c1cccc2[nH]c(Nc3cc4ccccc4cn3)nc12.
What is the InChIKey of methyl 2-(isoquinolin-3-ylamino)-1H-benzimidazole-4-carboxylate?
The InChIKey is LPDRADRDQIXUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2/c1-24-17(23)13-7-4-8-14-16(13)22-18(20-14)21-15-9-11-5-2-3-6-12(11)10-19-15/h2-10H,1H3,(H2,19,20,21,22).
What are the key properties of methyl 2-(isoquinolin-3-ylamino)-1H-benzimidazole-4-carboxylate?
methyl 2-(isoquinolin-3-ylamino)-1H-benzimidazole-4-carboxylate has a molecular weight of 318.34 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(isoquinolin-3-ylamino)-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 66940291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).