3-(2-methylpropyl)-4-oxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]phthalazine-1-carboxamide

C25H30N4O2 — CID 9143001

IUPAC3-(2-methylpropyl)-4-oxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]phthalazine-1-carboxamide
SMILESCC(C)Cn1nc(C(=O)NCc2ccccc2CN2CCCC2)c2ccccc2c1=O
InChIInChI=1S/C25H30N4O2/c1-18(2)16-29-25(31)22-12-6-5-11-21(22)23(27-29)24(30)26-15-19-9-3-4-10-20(19)17-28-13-7-8-14-28/h3-6,9-12,18H,7-8,13-17H2,1-2H3,(H,26,30)
InChIKeyRKRSAARKHWHBSR-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.58
Rot. Bonds7

About 3-(2-methylpropyl)-4-oxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]phthalazine-1-carboxamide

3-(2-methylpropyl)-4-oxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]phthalazine-1-carboxamide (PubChem CID 9143001) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 3-(2-methylpropyl)-4-oxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-(2-methylpropyl)-4-oxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]phthalazine-1-carboxamide
PubChem CID9143001
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name3-(2-methylpropyl)-4-oxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]phthalazine-1-carboxamide
SMILESCC(C)Cn1nc(C(=O)NCc2ccccc2CN2CCCC2)c2ccccc2c1=O
InChIInChI=1S/C25H30N4O2/c1-18(2)16-29-25(31)22-12-6-5-11-21(22)23(27-29)24(30)26-15-19-9-3-4-10-20(19)17-28-13-7-8-14-28/h3-6,9-12,18H,7-8,13-17H2,1-2H3,(H,26,30)
InChIKeyRKRSAARKHWHBSR-UHFFFAOYSA-N
XLogP3.58
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-4-oxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]phthalazine-1-carboxamide?
The IUPAC name of 3-(2-methylpropyl)-4-oxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]phthalazine-1-carboxamide (CID 9143001) is 3-(2-methylpropyl)-4-oxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]phthalazine-1-carboxamide.
What is the SMILES notation for 3-(2-methylpropyl)-4-oxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]phthalazine-1-carboxamide?
The canonical SMILES for 3-(2-methylpropyl)-4-oxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]phthalazine-1-carboxamide is CC(C)Cn1nc(C(=O)NCc2ccccc2CN2CCCC2)c2ccccc2c1=O.
What is the InChIKey of 3-(2-methylpropyl)-4-oxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]phthalazine-1-carboxamide?
The InChIKey is RKRSAARKHWHBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-18(2)16-29-25(31)22-12-6-5-11-21(22)23(27-29)24(30)26-15-19-9-3-4-10-20(19)17-28-13-7-8-14-28/h3-6,9-12,18H,7-8,13-17H2,1-2H3,(H,26,30).
What are the key properties of 3-(2-methylpropyl)-4-oxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]phthalazine-1-carboxamide?
3-(2-methylpropyl)-4-oxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]phthalazine-1-carboxamide has a molecular weight of 418.54 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-4-oxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]phthalazine-1-carboxamide is sourced from PubChem (CID 9143001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).