1-(4-methylphenyl)-3-[4-oxo-1-(quinolin-3-ylmethyl)-3H-phthalazin-6-yl]urea

C26H21N5O2 — CID 69152197

IUPAC1-(4-methylphenyl)-3-[4-oxo-1-(quinolin-3-ylmethyl)-3H-phthalazin-6-yl]urea
SMILESCc1ccc(NC(=O)Nc2ccc3c(Cc4cnc5ccccc5c4)n[nH]c(=O)c3c2)cc1
InChIInChI=1S/C26H21N5O2/c1-16-6-8-19(9-7-16)28-26(33)29-20-10-11-21-22(14-20)25(32)31-30-24(21)13-17-12-18-4-2-3-5-23(18)27-15-17/h2-12,14-15H,13H2,1H3,(H,31,32)(H2,28,29,33)
InChIKeySOFVHBNGENJJRB-UHFFFAOYSA-N
MW435.49 g/mol
LogP5.01
Rot. Bonds4

About 1-(4-methylphenyl)-3-[4-oxo-1-(quinolin-3-ylmethyl)-3H-phthalazin-6-yl]urea

1-(4-methylphenyl)-3-[4-oxo-1-(quinolin-3-ylmethyl)-3H-phthalazin-6-yl]urea (PubChem CID 69152197) has the molecular formula C26H21N5O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[4-oxo-1-(quinolin-3-ylmethyl)-3H-phthalazin-6-yl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[4-oxo-1-(quinolin-3-ylmethyl)-3H-phthalazin-6-yl]urea
PubChem CID69152197
Molecular FormulaC26H21N5O2
Molecular Weight435.49 g/mol
Exact Mass435.17
IUPAC Name1-(4-methylphenyl)-3-[4-oxo-1-(quinolin-3-ylmethyl)-3H-phthalazin-6-yl]urea
SMILESCc1ccc(NC(=O)Nc2ccc3c(Cc4cnc5ccccc5c4)n[nH]c(=O)c3c2)cc1
InChIInChI=1S/C26H21N5O2/c1-16-6-8-19(9-7-16)28-26(33)29-20-10-11-21-22(14-20)25(32)31-30-24(21)13-17-12-18-4-2-3-5-23(18)27-15-17/h2-12,14-15H,13H2,1H3,(H,31,32)(H2,28,29,33)
InChIKeySOFVHBNGENJJRB-UHFFFAOYSA-N
XLogP5.01
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.49
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[4-oxo-1-(quinolin-3-ylmethyl)-3H-phthalazin-6-yl]urea?
The IUPAC name of 1-(4-methylphenyl)-3-[4-oxo-1-(quinolin-3-ylmethyl)-3H-phthalazin-6-yl]urea (CID 69152197) is 1-(4-methylphenyl)-3-[4-oxo-1-(quinolin-3-ylmethyl)-3H-phthalazin-6-yl]urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[4-oxo-1-(quinolin-3-ylmethyl)-3H-phthalazin-6-yl]urea?
The canonical SMILES for 1-(4-methylphenyl)-3-[4-oxo-1-(quinolin-3-ylmethyl)-3H-phthalazin-6-yl]urea is Cc1ccc(NC(=O)Nc2ccc3c(Cc4cnc5ccccc5c4)n[nH]c(=O)c3c2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[4-oxo-1-(quinolin-3-ylmethyl)-3H-phthalazin-6-yl]urea?
The InChIKey is SOFVHBNGENJJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2/c1-16-6-8-19(9-7-16)28-26(33)29-20-10-11-21-22(14-20)25(32)31-30-24(21)13-17-12-18-4-2-3-5-23(18)27-15-17/h2-12,14-15H,13H2,1H3,(H,31,32)(H2,28,29,33).
What are the key properties of 1-(4-methylphenyl)-3-[4-oxo-1-(quinolin-3-ylmethyl)-3H-phthalazin-6-yl]urea?
1-(4-methylphenyl)-3-[4-oxo-1-(quinolin-3-ylmethyl)-3H-phthalazin-6-yl]urea has a molecular weight of 435.49 g/mol, XLogP of 5.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[4-oxo-1-(quinolin-3-ylmethyl)-3H-phthalazin-6-yl]urea is sourced from PubChem (CID 69152197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).