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

C19H15N5O3 — CID 66940371

IUPACmethyl 2-(isoquinolin-3-ylcarbamoylamino)-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(NC(=O)Nc3cc4ccccc4cn3)nc12
InChIInChI=1S/C19H15N5O3/c1-27-17(25)13-7-4-8-14-16(13)23-18(21-14)24-19(26)22-15-9-11-5-2-3-6-12(11)10-20-15/h2-10H,1H3,(H3,20,21,22,23,24,26)
InChIKeyUDGJVPJHGZLERD-UHFFFAOYSA-N
MW361.36 g/mol
LogP3.54
Rot. Bonds3

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

methyl 2-(isoquinolin-3-ylcarbamoylamino)-1H-benzimidazole-4-carboxylate (PubChem CID 66940371) has the molecular formula C19H15N5O3 and a molecular weight of 361.36 g/mol. Its IUPAC name is methyl 2-(isoquinolin-3-ylcarbamoylamino)-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(isoquinolin-3-ylcarbamoylamino)-1H-benzimidazole-4-carboxylate
PubChem CID66940371
Molecular FormulaC19H15N5O3
Molecular Weight361.36 g/mol
Exact Mass361.12
IUPAC Namemethyl 2-(isoquinolin-3-ylcarbamoylamino)-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(NC(=O)Nc3cc4ccccc4cn3)nc12
InChIInChI=1S/C19H15N5O3/c1-27-17(25)13-7-4-8-14-16(13)23-18(21-14)24-19(26)22-15-9-11-5-2-3-6-12(11)10-20-15/h2-10H,1H3,(H3,20,21,22,23,24,26)
InChIKeyUDGJVPJHGZLERD-UHFFFAOYSA-N
XLogP3.54
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(isoquinolin-3-ylcarbamoylamino)-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-(isoquinolin-3-ylcarbamoylamino)-1H-benzimidazole-4-carboxylate (CID 66940371) is methyl 2-(isoquinolin-3-ylcarbamoylamino)-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-(isoquinolin-3-ylcarbamoylamino)-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-(isoquinolin-3-ylcarbamoylamino)-1H-benzimidazole-4-carboxylate is COC(=O)c1cccc2[nH]c(NC(=O)Nc3cc4ccccc4cn3)nc12.
What is the InChIKey of methyl 2-(isoquinolin-3-ylcarbamoylamino)-1H-benzimidazole-4-carboxylate?
The InChIKey is UDGJVPJHGZLERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O3/c1-27-17(25)13-7-4-8-14-16(13)23-18(21-14)24-19(26)22-15-9-11-5-2-3-6-12(11)10-20-15/h2-10H,1H3,(H3,20,21,22,23,24,26).
What are the key properties of methyl 2-(isoquinolin-3-ylcarbamoylamino)-1H-benzimidazole-4-carboxylate?
methyl 2-(isoquinolin-3-ylcarbamoylamino)-1H-benzimidazole-4-carboxylate has a molecular weight of 361.36 g/mol, XLogP of 3.54, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(isoquinolin-3-ylcarbamoylamino)-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 66940371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).