1-cycloheptyl-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea

C23H27N5O2 — CID 121049429

IUPAC1-cycloheptyl-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
SMILESO=C(NCc1nn(Cc2cccnc2)c(=O)c2ccccc12)NC1CCCCCC1
InChIInChI=1S/C23H27N5O2/c29-22-20-12-6-5-11-19(20)21(27-28(22)16-17-8-7-13-24-14-17)15-25-23(30)26-18-9-3-1-2-4-10-18/h5-8,11-14,18H,1-4,9-10,15-16H2,(H2,25,26,30)
InChIKeyJVROPNLTOBMOOS-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.36
Rot. Bonds5

About 1-cycloheptyl-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea

1-cycloheptyl-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea (PubChem CID 121049429) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-cycloheptyl-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea.

Molecular Properties

Compound Name1-cycloheptyl-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
PubChem CID121049429
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name1-cycloheptyl-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
SMILESO=C(NCc1nn(Cc2cccnc2)c(=O)c2ccccc12)NC1CCCCCC1
InChIInChI=1S/C23H27N5O2/c29-22-20-12-6-5-11-19(20)21(27-28(22)16-17-8-7-13-24-14-17)15-25-23(30)26-18-9-3-1-2-4-10-18/h5-8,11-14,18H,1-4,9-10,15-16H2,(H2,25,26,30)
InChIKeyJVROPNLTOBMOOS-UHFFFAOYSA-N
XLogP3.36
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclohexyl-3-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]urea
CID 90490574
N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-2-phenoxyacetamide
CID 121049579
1-[(4-methoxyphenyl)methyl]-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049733
1-cyclohexyl-3-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]urea
CID 121048720
N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]furan-2-carboxamide
CID 121049617
1-(3-methylphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049708
N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-4-phenylbenzamide
CID 121049574
1-(2,3-dimethoxyphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049726
3,5-dimethyl-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049524
N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-9H-xanthene-9-carboxamide
CID 121049623
5-oxo-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-1-phenylpyrrolidine-3-carboxamide
CID 121049626
2-ethoxy-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049530

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea?
The IUPAC name of 1-cycloheptyl-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea (CID 121049429) is 1-cycloheptyl-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea.
What is the SMILES notation for 1-cycloheptyl-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea?
The canonical SMILES for 1-cycloheptyl-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea is O=C(NCc1nn(Cc2cccnc2)c(=O)c2ccccc12)NC1CCCCCC1.
What is the InChIKey of 1-cycloheptyl-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea?
The InChIKey is JVROPNLTOBMOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c29-22-20-12-6-5-11-19(20)21(27-28(22)16-17-8-7-13-24-14-17)15-25-23(30)26-18-9-3-1-2-4-10-18/h5-8,11-14,18H,1-4,9-10,15-16H2,(H2,25,26,30).
What are the key properties of 1-cycloheptyl-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea?
1-cycloheptyl-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea has a molecular weight of 405.50 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea is sourced from PubChem (CID 121049429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).