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

C20H17N5O3 — CID 66940113

IUPAC(3-amino-3-oxopropyl) 2-(isoquinolin-3-ylamino)-1H-benzimidazole-4-carboxylate
SMILESNC(=O)CCOC(=O)c1cccc2[nH]c(Nc3cc4ccccc4cn3)nc12
InChIInChI=1S/C20H17N5O3/c21-16(26)8-9-28-19(27)14-6-3-7-15-18(14)25-20(23-15)24-17-10-12-4-1-2-5-13(12)11-22-17/h1-7,10-11H,8-9H2,(H2,21,26)(H2,22,23,24,25)
InChIKeyYUBFIIXGDWGFQV-UHFFFAOYSA-N
MW375.39 g/mol
LogP2.89
Rot. Bonds6

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

(3-amino-3-oxopropyl) 2-(isoquinolin-3-ylamino)-1H-benzimidazole-4-carboxylate (PubChem CID 66940113) has the molecular formula C20H17N5O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is (3-amino-3-oxopropyl) 2-(isoquinolin-3-ylamino)-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Name(3-amino-3-oxopropyl) 2-(isoquinolin-3-ylamino)-1H-benzimidazole-4-carboxylate
PubChem CID66940113
Molecular FormulaC20H17N5O3
Molecular Weight375.39 g/mol
Exact Mass375.13
IUPAC Name(3-amino-3-oxopropyl) 2-(isoquinolin-3-ylamino)-1H-benzimidazole-4-carboxylate
SMILESNC(=O)CCOC(=O)c1cccc2[nH]c(Nc3cc4ccccc4cn3)nc12
InChIInChI=1S/C20H17N5O3/c21-16(26)8-9-28-19(27)14-6-3-7-15-18(14)25-20(23-15)24-17-10-12-4-1-2-5-13(12)11-22-17/h1-7,10-11H,8-9H2,(H2,21,26)(H2,22,23,24,25)
InChIKeyYUBFIIXGDWGFQV-UHFFFAOYSA-N
XLogP2.89
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-amino-3-oxopropyl) 2-(isoquinolin-3-ylamino)-1H-benzimidazole-4-carboxylate?
The IUPAC name of (3-amino-3-oxopropyl) 2-(isoquinolin-3-ylamino)-1H-benzimidazole-4-carboxylate (CID 66940113) is (3-amino-3-oxopropyl) 2-(isoquinolin-3-ylamino)-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for (3-amino-3-oxopropyl) 2-(isoquinolin-3-ylamino)-1H-benzimidazole-4-carboxylate?
The canonical SMILES for (3-amino-3-oxopropyl) 2-(isoquinolin-3-ylamino)-1H-benzimidazole-4-carboxylate is NC(=O)CCOC(=O)c1cccc2[nH]c(Nc3cc4ccccc4cn3)nc12.
What is the InChIKey of (3-amino-3-oxopropyl) 2-(isoquinolin-3-ylamino)-1H-benzimidazole-4-carboxylate?
The InChIKey is YUBFIIXGDWGFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3/c21-16(26)8-9-28-19(27)14-6-3-7-15-18(14)25-20(23-15)24-17-10-12-4-1-2-5-13(12)11-22-17/h1-7,10-11H,8-9H2,(H2,21,26)(H2,22,23,24,25).
What are the key properties of (3-amino-3-oxopropyl) 2-(isoquinolin-3-ylamino)-1H-benzimidazole-4-carboxylate?
(3-amino-3-oxopropyl) 2-(isoquinolin-3-ylamino)-1H-benzimidazole-4-carboxylate has a molecular weight of 375.39 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-3-oxopropyl) 2-(isoquinolin-3-ylamino)-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 66940113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).