6-butan-2-yloxy-N-(4-methyl-1H-benzimidazol-2-yl)isoquinoline-3-carboxamide

C22H22N4O2 — CID 143293789

IUPAC6-butan-2-yloxy-N-(4-methyl-1H-benzimidazol-2-yl)isoquinoline-3-carboxamide
SMILESCCC(C)Oc1ccc2cnc(C(=O)Nc3nc4c(C)cccc4[nH]3)cc2c1
InChIInChI=1S/C22H22N4O2/c1-4-14(3)28-17-9-8-15-12-23-19(11-16(15)10-17)21(27)26-22-24-18-7-5-6-13(2)20(18)25-22/h5-12,14H,4H2,1-3H3,(H2,24,25,26,27)
InChIKeyCOHNYCZPTVBDHW-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.85
Rot. Bonds5

About 6-butan-2-yloxy-N-(4-methyl-1H-benzimidazol-2-yl)isoquinoline-3-carboxamide

6-butan-2-yloxy-N-(4-methyl-1H-benzimidazol-2-yl)isoquinoline-3-carboxamide (PubChem CID 143293789) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 6-butan-2-yloxy-N-(4-methyl-1H-benzimidazol-2-yl)isoquinoline-3-carboxamide.

Molecular Properties

Compound Name6-butan-2-yloxy-N-(4-methyl-1H-benzimidazol-2-yl)isoquinoline-3-carboxamide
PubChem CID143293789
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name6-butan-2-yloxy-N-(4-methyl-1H-benzimidazol-2-yl)isoquinoline-3-carboxamide
SMILESCCC(C)Oc1ccc2cnc(C(=O)Nc3nc4c(C)cccc4[nH]3)cc2c1
InChIInChI=1S/C22H22N4O2/c1-4-14(3)28-17-9-8-15-12-23-19(11-16(15)10-17)21(27)26-22-24-18-7-5-6-13(2)20(18)25-22/h5-12,14H,4H2,1-3H3,(H2,24,25,26,27)
InChIKeyCOHNYCZPTVBDHW-UHFFFAOYSA-N
XLogP4.85
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yloxy-N-(4-methyl-1H-benzimidazol-2-yl)isoquinoline-3-carboxamide?
The IUPAC name of 6-butan-2-yloxy-N-(4-methyl-1H-benzimidazol-2-yl)isoquinoline-3-carboxamide (CID 143293789) is 6-butan-2-yloxy-N-(4-methyl-1H-benzimidazol-2-yl)isoquinoline-3-carboxamide.
What is the SMILES notation for 6-butan-2-yloxy-N-(4-methyl-1H-benzimidazol-2-yl)isoquinoline-3-carboxamide?
The canonical SMILES for 6-butan-2-yloxy-N-(4-methyl-1H-benzimidazol-2-yl)isoquinoline-3-carboxamide is CCC(C)Oc1ccc2cnc(C(=O)Nc3nc4c(C)cccc4[nH]3)cc2c1.
What is the InChIKey of 6-butan-2-yloxy-N-(4-methyl-1H-benzimidazol-2-yl)isoquinoline-3-carboxamide?
The InChIKey is COHNYCZPTVBDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-4-14(3)28-17-9-8-15-12-23-19(11-16(15)10-17)21(27)26-22-24-18-7-5-6-13(2)20(18)25-22/h5-12,14H,4H2,1-3H3,(H2,24,25,26,27).
What are the key properties of 6-butan-2-yloxy-N-(4-methyl-1H-benzimidazol-2-yl)isoquinoline-3-carboxamide?
6-butan-2-yloxy-N-(4-methyl-1H-benzimidazol-2-yl)isoquinoline-3-carboxamide has a molecular weight of 374.44 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yloxy-N-(4-methyl-1H-benzimidazol-2-yl)isoquinoline-3-carboxamide is sourced from PubChem (CID 143293789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).