N-[6-(2-aminoanilino)-6-oxohexyl]isoquinoline-3-carboxamide

C22H24N4O2 — CID 45137894

IUPACN-[6-(2-aminoanilino)-6-oxohexyl]isoquinoline-3-carboxamide
SMILESNc1ccccc1NC(=O)CCCCCNC(=O)c1cc2ccccc2cn1
InChIInChI=1S/C22H24N4O2/c23-18-10-5-6-11-19(18)26-21(27)12-2-1-7-13-24-22(28)20-14-16-8-3-4-9-17(16)15-25-20/h3-6,8-11,14-15H,1-2,7,12-13,23H2,(H,24,28)(H,26,27)
InChIKeyAUVAETPJFOKSTI-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.75
Rot. Bonds8

About N-[6-(2-aminoanilino)-6-oxohexyl]isoquinoline-3-carboxamide

N-[6-(2-aminoanilino)-6-oxohexyl]isoquinoline-3-carboxamide (PubChem CID 45137894) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is N-[6-(2-aminoanilino)-6-oxohexyl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[6-(2-aminoanilino)-6-oxohexyl]isoquinoline-3-carboxamide
PubChem CID45137894
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC NameN-[6-(2-aminoanilino)-6-oxohexyl]isoquinoline-3-carboxamide
SMILESNc1ccccc1NC(=O)CCCCCNC(=O)c1cc2ccccc2cn1
InChIInChI=1S/C22H24N4O2/c23-18-10-5-6-11-19(18)26-21(27)12-2-1-7-13-24-22(28)20-14-16-8-3-4-9-17(16)15-25-20/h3-6,8-11,14-15H,1-2,7,12-13,23H2,(H,24,28)(H,26,27)
InChIKeyAUVAETPJFOKSTI-UHFFFAOYSA-N
XLogP3.75
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-aminoanilino)-6-oxohexyl]isoquinoline-3-carboxamide?
The IUPAC name of N-[6-(2-aminoanilino)-6-oxohexyl]isoquinoline-3-carboxamide (CID 45137894) is N-[6-(2-aminoanilino)-6-oxohexyl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[6-(2-aminoanilino)-6-oxohexyl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[6-(2-aminoanilino)-6-oxohexyl]isoquinoline-3-carboxamide is Nc1ccccc1NC(=O)CCCCCNC(=O)c1cc2ccccc2cn1.
What is the InChIKey of N-[6-(2-aminoanilino)-6-oxohexyl]isoquinoline-3-carboxamide?
The InChIKey is AUVAETPJFOKSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c23-18-10-5-6-11-19(18)26-21(27)12-2-1-7-13-24-22(28)20-14-16-8-3-4-9-17(16)15-25-20/h3-6,8-11,14-15H,1-2,7,12-13,23H2,(H,24,28)(H,26,27).
What are the key properties of N-[6-(2-aminoanilino)-6-oxohexyl]isoquinoline-3-carboxamide?
N-[6-(2-aminoanilino)-6-oxohexyl]isoquinoline-3-carboxamide has a molecular weight of 376.46 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-aminoanilino)-6-oxohexyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 45137894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).