ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-(6-oxo-1H-pyridazin-3-yl)-1H-benzimidazol-2-yl]carbamate

C21H20N8O4 — CID 11430798

IUPACethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-(6-oxo-1H-pyridazin-3-yl)-1H-benzimidazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2c(-c3ccc(=O)[nH]n3)cc(-n3cnc(C(=O)NC4CC4)c3)cc2[nH]1
InChIInChI=1S/C21H20N8O4/c1-2-33-21(32)26-20-24-15-8-12(29-9-16(22-10-29)19(31)23-11-3-4-11)7-13(18(15)25-20)14-5-6-17(30)28-27-14/h5-11H,2-4H2,1H3,(H,23,31)(H,28,30)(H2,24,25,26,32)
InChIKeyDMYHSSMIEPGMJY-UHFFFAOYSA-N
MW448.44 g/mol
LogP1.96
Rot. Bonds6

About ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-(6-oxo-1H-pyridazin-3-yl)-1H-benzimidazol-2-yl]carbamate

ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-(6-oxo-1H-pyridazin-3-yl)-1H-benzimidazol-2-yl]carbamate (PubChem CID 11430798) has the molecular formula C21H20N8O4 and a molecular weight of 448.44 g/mol. Its IUPAC name is ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-(6-oxo-1H-pyridazin-3-yl)-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-(6-oxo-1H-pyridazin-3-yl)-1H-benzimidazol-2-yl]carbamate
PubChem CID11430798
Molecular FormulaC21H20N8O4
Molecular Weight448.44 g/mol
Exact Mass448.16
IUPAC Nameethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-(6-oxo-1H-pyridazin-3-yl)-1H-benzimidazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2c(-c3ccc(=O)[nH]n3)cc(-n3cnc(C(=O)NC4CC4)c3)cc2[nH]1
InChIInChI=1S/C21H20N8O4/c1-2-33-21(32)26-20-24-15-8-12(29-9-16(22-10-29)19(31)23-11-3-4-11)7-13(18(15)25-20)14-5-6-17(30)28-27-14/h5-11H,2-4H2,1H3,(H,23,31)(H,28,30)(H2,24,25,26,32)
InChIKeyDMYHSSMIEPGMJY-UHFFFAOYSA-N
XLogP1.96
TPSA159.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-(6-oxo-1H-pyridazin-3-yl)-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-(6-oxo-1H-pyridazin-3-yl)-1H-benzimidazol-2-yl]carbamate (CID 11430798) is ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-(6-oxo-1H-pyridazin-3-yl)-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-(6-oxo-1H-pyridazin-3-yl)-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-(6-oxo-1H-pyridazin-3-yl)-1H-benzimidazol-2-yl]carbamate is CCOC(=O)Nc1nc2c(-c3ccc(=O)[nH]n3)cc(-n3cnc(C(=O)NC4CC4)c3)cc2[nH]1.
What is the InChIKey of ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-(6-oxo-1H-pyridazin-3-yl)-1H-benzimidazol-2-yl]carbamate?
The InChIKey is DMYHSSMIEPGMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O4/c1-2-33-21(32)26-20-24-15-8-12(29-9-16(22-10-29)19(31)23-11-3-4-11)7-13(18(15)25-20)14-5-6-17(30)28-27-14/h5-11H,2-4H2,1H3,(H,23,31)(H,28,30)(H2,24,25,26,32).
What are the key properties of ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-(6-oxo-1H-pyridazin-3-yl)-1H-benzimidazol-2-yl]carbamate?
ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-(6-oxo-1H-pyridazin-3-yl)-1H-benzimidazol-2-yl]carbamate has a molecular weight of 448.44 g/mol, XLogP of 1.96, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-(6-oxo-1H-pyridazin-3-yl)-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 11430798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).