3-(2-methylpropyl)-4-oxo-N-[1-(phenylcarbamoyl)piperidin-4-yl]phthalazine-1-carboxamide

C25H29N5O3 — CID 55501814

IUPAC3-(2-methylpropyl)-4-oxo-N-[1-(phenylcarbamoyl)piperidin-4-yl]phthalazine-1-carboxamide
SMILESCC(C)Cn1nc(C(=O)NC2CCN(C(=O)Nc3ccccc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C25H29N5O3/c1-17(2)16-30-24(32)21-11-7-6-10-20(21)22(28-30)23(31)26-19-12-14-29(15-13-19)25(33)27-18-8-4-3-5-9-18/h3-11,17,19H,12-16H2,1-2H3,(H,26,31)(H,27,33)
InChIKeyQITCPQPJSUVZMK-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.48
Rot. Bonds5

About 3-(2-methylpropyl)-4-oxo-N-[1-(phenylcarbamoyl)piperidin-4-yl]phthalazine-1-carboxamide

3-(2-methylpropyl)-4-oxo-N-[1-(phenylcarbamoyl)piperidin-4-yl]phthalazine-1-carboxamide (PubChem CID 55501814) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-(2-methylpropyl)-4-oxo-N-[1-(phenylcarbamoyl)piperidin-4-yl]phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-(2-methylpropyl)-4-oxo-N-[1-(phenylcarbamoyl)piperidin-4-yl]phthalazine-1-carboxamide
PubChem CID55501814
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name3-(2-methylpropyl)-4-oxo-N-[1-(phenylcarbamoyl)piperidin-4-yl]phthalazine-1-carboxamide
SMILESCC(C)Cn1nc(C(=O)NC2CCN(C(=O)Nc3ccccc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C25H29N5O3/c1-17(2)16-30-24(32)21-11-7-6-10-20(21)22(28-30)23(31)26-19-12-14-29(15-13-19)25(33)27-18-8-4-3-5-9-18/h3-11,17,19H,12-16H2,1-2H3,(H,26,31)(H,27,33)
InChIKeyQITCPQPJSUVZMK-UHFFFAOYSA-N
XLogP3.48
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(2-methylpropyl)-4-oxo-N-[1-(phenylcarbamoyl)piperidin-4-yl]phthalazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 55710882
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 119458817
N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-oxo-3-propylphthalazine-1-carboxamide
CID 46539232
3-(2-methylpropyl)-4-oxo-N-(4-phenylphenyl)phthalazine-1-carboxamide
CID 7925968
[2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55468490
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 55517726
4-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one;hydrochloride
CID 119624762
4-[[1-(2-methylpropyl)piperidin-4-yl]amino]-N-phenylpiperidine-1-carboxamide
CID 56717075
4-(4-benzoylpiperidine-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one
CID 55501102
methyl 1-[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]piperidine-4-carboxylate
CID 51153821
4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
CID 9294544
N-(3,5-dimethylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 3944118

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-4-oxo-N-[1-(phenylcarbamoyl)piperidin-4-yl]phthalazine-1-carboxamide?
The IUPAC name of 3-(2-methylpropyl)-4-oxo-N-[1-(phenylcarbamoyl)piperidin-4-yl]phthalazine-1-carboxamide (CID 55501814) is 3-(2-methylpropyl)-4-oxo-N-[1-(phenylcarbamoyl)piperidin-4-yl]phthalazine-1-carboxamide.
What is the SMILES notation for 3-(2-methylpropyl)-4-oxo-N-[1-(phenylcarbamoyl)piperidin-4-yl]phthalazine-1-carboxamide?
The canonical SMILES for 3-(2-methylpropyl)-4-oxo-N-[1-(phenylcarbamoyl)piperidin-4-yl]phthalazine-1-carboxamide is CC(C)Cn1nc(C(=O)NC2CCN(C(=O)Nc3ccccc3)CC2)c2ccccc2c1=O.
What is the InChIKey of 3-(2-methylpropyl)-4-oxo-N-[1-(phenylcarbamoyl)piperidin-4-yl]phthalazine-1-carboxamide?
The InChIKey is QITCPQPJSUVZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-17(2)16-30-24(32)21-11-7-6-10-20(21)22(28-30)23(31)26-19-12-14-29(15-13-19)25(33)27-18-8-4-3-5-9-18/h3-11,17,19H,12-16H2,1-2H3,(H,26,31)(H,27,33).
What are the key properties of 3-(2-methylpropyl)-4-oxo-N-[1-(phenylcarbamoyl)piperidin-4-yl]phthalazine-1-carboxamide?
3-(2-methylpropyl)-4-oxo-N-[1-(phenylcarbamoyl)piperidin-4-yl]phthalazine-1-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-4-oxo-N-[1-(phenylcarbamoyl)piperidin-4-yl]phthalazine-1-carboxamide is sourced from PubChem (CID 55501814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).