4-oxo-3-pentyl-N-(pyrrolidin-2-ylmethyl)phthalazine-1-carboxamide;hydrochloride

C19H27ClN4O2 — CID 119509836

IUPAC4-oxo-3-pentyl-N-(pyrrolidin-2-ylmethyl)phthalazine-1-carboxamide;hydrochloride
SMILESCCCCCn1nc(C(=O)NCC2CCCN2)c2ccccc2c1=O.Cl
InChIInChI=1S/C19H26N4O2.ClH/c1-2-3-6-12-23-19(25)16-10-5-4-9-15(16)17(22-23)18(24)21-13-14-8-7-11-20-14;/h4-5,9-10,14,20H,2-3,6-8,11-13H2,1H3,(H,21,24);1H
InChIKeyKTWJCSUGSOXJIG-UHFFFAOYSA-N
MW378.90 g/mol
LogP2.49
Rot. Bonds7

About 4-oxo-3-pentyl-N-(pyrrolidin-2-ylmethyl)phthalazine-1-carboxamide;hydrochloride

4-oxo-3-pentyl-N-(pyrrolidin-2-ylmethyl)phthalazine-1-carboxamide;hydrochloride (PubChem CID 119509836) has the molecular formula C19H27ClN4O2 and a molecular weight of 378.90 g/mol. Its IUPAC name is 4-oxo-3-pentyl-N-(pyrrolidin-2-ylmethyl)phthalazine-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-oxo-3-pentyl-N-(pyrrolidin-2-ylmethyl)phthalazine-1-carboxamide;hydrochloride
PubChem CID119509836
Molecular FormulaC19H27ClN4O2
Molecular Weight378.90 g/mol
Exact Mass378.18
IUPAC Name4-oxo-3-pentyl-N-(pyrrolidin-2-ylmethyl)phthalazine-1-carboxamide;hydrochloride
SMILESCCCCCn1nc(C(=O)NCC2CCCN2)c2ccccc2c1=O.Cl
InChIInChI=1S/C19H26N4O2.ClH/c1-2-3-6-12-23-19(25)16-10-5-4-9-15(16)17(22-23)18(24)21-13-14-8-7-11-20-14;/h4-5,9-10,14,20H,2-3,6-8,11-13H2,1H3,(H,21,24);1H
InChIKeyKTWJCSUGSOXJIG-UHFFFAOYSA-N
XLogP2.49
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.90
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminopropyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119404869
N-(2-amino-2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide;hydrochloride
CID 119639719
N-(1-adamantylmethyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 7921273
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
3-butyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide
CID 2107725
N-cyclopropyl-N-(4-methylcyclohexyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 55594846
N-(2-amino-2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119639720
4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-pentylphthalazin-1-one;hydrochloride
CID 120656192
N,N-dimethyl-4-oxo-3-pentylphthalazine-1-carboxamide
CID 46652418
N-[3-(dimethylamino)-3-oxopropyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 55737255
N-[1-(aminomethyl)cyclopentyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119564885
2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]propanoic acid
CID 119349081

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-pentyl-N-(pyrrolidin-2-ylmethyl)phthalazine-1-carboxamide;hydrochloride?
The IUPAC name of 4-oxo-3-pentyl-N-(pyrrolidin-2-ylmethyl)phthalazine-1-carboxamide;hydrochloride (CID 119509836) is 4-oxo-3-pentyl-N-(pyrrolidin-2-ylmethyl)phthalazine-1-carboxamide;hydrochloride.
What is the SMILES notation for 4-oxo-3-pentyl-N-(pyrrolidin-2-ylmethyl)phthalazine-1-carboxamide;hydrochloride?
The canonical SMILES for 4-oxo-3-pentyl-N-(pyrrolidin-2-ylmethyl)phthalazine-1-carboxamide;hydrochloride is CCCCCn1nc(C(=O)NCC2CCCN2)c2ccccc2c1=O.Cl.
What is the InChIKey of 4-oxo-3-pentyl-N-(pyrrolidin-2-ylmethyl)phthalazine-1-carboxamide;hydrochloride?
The InChIKey is KTWJCSUGSOXJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2.ClH/c1-2-3-6-12-23-19(25)16-10-5-4-9-15(16)17(22-23)18(24)21-13-14-8-7-11-20-14;/h4-5,9-10,14,20H,2-3,6-8,11-13H2,1H3,(H,21,24);1H.
What are the key properties of 4-oxo-3-pentyl-N-(pyrrolidin-2-ylmethyl)phthalazine-1-carboxamide;hydrochloride?
4-oxo-3-pentyl-N-(pyrrolidin-2-ylmethyl)phthalazine-1-carboxamide;hydrochloride has a molecular weight of 378.90 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-pentyl-N-(pyrrolidin-2-ylmethyl)phthalazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 119509836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).