4-(butylamino)-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide

C26H30N6O2 — CID 58440985

IUPAC4-(butylamino)-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide
SMILESCCCCNc1ccc(C(=O)Nc2cc3n(n2)CCN3c2ccc3c(c2)CCN(C)C3=O)cc1
InChIInChI=1S/C26H30N6O2/c1-3-4-12-27-20-7-5-18(6-8-20)25(33)28-23-17-24-31(14-15-32(24)29-23)21-9-10-22-19(16-21)11-13-30(2)26(22)34/h5-10,16-17,27H,3-4,11-15H2,1-2H3,(H,28,29,33)
InChIKeyRTXWSELTLQJVDX-UHFFFAOYSA-N
MW458.57 g/mol
LogP4.13
Rot. Bonds7

About 4-(butylamino)-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide

4-(butylamino)-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide (PubChem CID 58440985) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 4-(butylamino)-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide.

Molecular Properties

Compound Name4-(butylamino)-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide
PubChem CID58440985
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name4-(butylamino)-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide
SMILESCCCCNc1ccc(C(=O)Nc2cc3n(n2)CCN3c2ccc3c(c2)CCN(C)C3=O)cc1
InChIInChI=1S/C26H30N6O2/c1-3-4-12-27-20-7-5-18(6-8-20)25(33)28-23-17-24-31(14-15-32(24)29-23)21-9-10-22-19(16-21)11-13-30(2)26(22)34/h5-10,16-17,27H,3-4,11-15H2,1-2H3,(H,28,29,33)
InChIKeyRTXWSELTLQJVDX-UHFFFAOYSA-N
XLogP4.13
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(butylamino)-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide?
The IUPAC name of 4-(butylamino)-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide (CID 58440985) is 4-(butylamino)-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide.
What is the SMILES notation for 4-(butylamino)-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide?
The canonical SMILES for 4-(butylamino)-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide is CCCCNc1ccc(C(=O)Nc2cc3n(n2)CCN3c2ccc3c(c2)CCN(C)C3=O)cc1.
What is the InChIKey of 4-(butylamino)-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide?
The InChIKey is RTXWSELTLQJVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-3-4-12-27-20-7-5-18(6-8-20)25(33)28-23-17-24-31(14-15-32(24)29-23)21-9-10-22-19(16-21)11-13-30(2)26(22)34/h5-10,16-17,27H,3-4,11-15H2,1-2H3,(H,28,29,33).
What are the key properties of 4-(butylamino)-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide?
4-(butylamino)-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide has a molecular weight of 458.57 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide is sourced from PubChem (CID 58440985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).