1-[2-(3-methylbutoxy)phenyl]-3-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]urea

C27H32N6O3 — CID 66804088

IUPAC1-[2-(3-methylbutoxy)phenyl]-3-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]urea
SMILESCC(C)CCOc1ccccc1NC(=O)Nc1cc2n(n1)CCN2c1ccc2c(c1)CCN(C)C2=O
InChIInChI=1S/C27H32N6O3/c1-18(2)11-15-36-23-7-5-4-6-22(23)28-27(35)29-24-17-25-32(13-14-33(25)30-24)20-8-9-21-19(16-20)10-12-31(3)26(21)34/h4-9,16-18H,10-15H2,1-3H3,(H2,28,29,30,35)
InChIKeyCTDULLWMLLHDRL-UHFFFAOYSA-N
MW488.59 g/mol
LogP4.73
Rot. Bonds7

About 1-[2-(3-methylbutoxy)phenyl]-3-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]urea

1-[2-(3-methylbutoxy)phenyl]-3-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]urea (PubChem CID 66804088) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 1-[2-(3-methylbutoxy)phenyl]-3-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]urea.

Molecular Properties

Compound Name1-[2-(3-methylbutoxy)phenyl]-3-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]urea
PubChem CID66804088
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Name1-[2-(3-methylbutoxy)phenyl]-3-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]urea
SMILESCC(C)CCOc1ccccc1NC(=O)Nc1cc2n(n1)CCN2c1ccc2c(c1)CCN(C)C2=O
InChIInChI=1S/C27H32N6O3/c1-18(2)11-15-36-23-7-5-4-6-22(23)28-27(35)29-24-17-25-32(13-14-33(25)30-24)20-8-9-21-19(16-20)10-12-31(3)26(21)34/h4-9,16-18H,10-15H2,1-3H3,(H2,28,29,30,35)
InChIKeyCTDULLWMLLHDRL-UHFFFAOYSA-N
XLogP4.73
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylbutoxy)phenyl]-3-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]urea?
The IUPAC name of 1-[2-(3-methylbutoxy)phenyl]-3-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]urea (CID 66804088) is 1-[2-(3-methylbutoxy)phenyl]-3-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]urea.
What is the SMILES notation for 1-[2-(3-methylbutoxy)phenyl]-3-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]urea?
The canonical SMILES for 1-[2-(3-methylbutoxy)phenyl]-3-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]urea is CC(C)CCOc1ccccc1NC(=O)Nc1cc2n(n1)CCN2c1ccc2c(c1)CCN(C)C2=O.
What is the InChIKey of 1-[2-(3-methylbutoxy)phenyl]-3-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]urea?
The InChIKey is CTDULLWMLLHDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-18(2)11-15-36-23-7-5-4-6-22(23)28-27(35)29-24-17-25-32(13-14-33(25)30-24)20-8-9-21-19(16-20)10-12-31(3)26(21)34/h4-9,16-18H,10-15H2,1-3H3,(H2,28,29,30,35).
What are the key properties of 1-[2-(3-methylbutoxy)phenyl]-3-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]urea?
1-[2-(3-methylbutoxy)phenyl]-3-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]urea has a molecular weight of 488.59 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylbutoxy)phenyl]-3-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]urea is sourced from PubChem (CID 66804088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).