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

C25H31N4O2+ — CID 9463679

IUPAC3-butyl-4-oxo-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]phthalazine-1-carboxamide
SMILESCCCCn1nc(C(=O)NCc2ccccc2C[NH+]2CCCC2)c2ccccc2c1=O
InChIInChI=1S/C25H30N4O2/c1-2-3-16-29-25(31)22-13-7-6-12-21(22)23(27-29)24(30)26-17-19-10-4-5-11-20(19)18-28-14-8-9-15-28/h4-7,10-13H,2-3,8-9,14-18H2,1H3,(H,26,30)/p+1
InChIKeyHBHWPOSQLNPEQH-UHFFFAOYSA-O
MW419.55 g/mol
LogP2.31
Rot. Bonds8

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

3-butyl-4-oxo-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]phthalazine-1-carboxamide (PubChem CID 9463679) has the molecular formula C25H31N4O2+ and a molecular weight of 419.55 g/mol. Its IUPAC name is 3-butyl-4-oxo-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-butyl-4-oxo-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]phthalazine-1-carboxamide
PubChem CID9463679
Molecular FormulaC25H31N4O2+
Molecular Weight419.55 g/mol
Exact Mass419.24
IUPAC Name3-butyl-4-oxo-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]phthalazine-1-carboxamide
SMILESCCCCn1nc(C(=O)NCc2ccccc2C[NH+]2CCCC2)c2ccccc2c1=O
InChIInChI=1S/C25H30N4O2/c1-2-3-16-29-25(31)22-13-7-6-12-21(22)23(27-29)24(30)26-17-19-10-4-5-11-20(19)18-28-14-8-9-15-28/h4-7,10-13H,2-3,8-9,14-18H2,1H3,(H,26,30)/p+1
InChIKeyHBHWPOSQLNPEQH-UHFFFAOYSA-O
XLogP2.31
TPSA68.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

KU-0058948
CID 11291932
4-((4-Fluoro-3-(piperazine-1-carbonyl)phenyl)methyl)-1,2-dihydrophthalazin-1-one
CID 11726399
4-(4-(4-phenyl-5,6-dihydropyridin-1(2H)-yl)butyl)phthalazin-1(2H)-one
CID 10237099
4-[[3-(Piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 25132612
2-Methyl-4-(phenylmethyl)phthalazin-1-one
CID 619552
4-methyl-2-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)phthalazin-1(2H)-one
CID 709326
N,N-dimethyl-4-(4-oxo-3H-phthalazin-1-yl)benzamide
CID 738018
N-Methyl-2-(4-methyl-1-oxo-1H-phthalazin-2-yl)-acetamide
CID 655510
4-Methyl-1-oxo-2(1H)-phthalazineacetamide
CID 658785
2-(1-Oxo-4-phenyl-2(1H)-phthalazinyl)acetohydrazide
CID 712918
Talastine
CID 65624
4-({3-[(4-Methylpiperazin-1-yl)carbonyl]phenyl}methyl)-1,2-dihydrophthalazin-1-one
CID 25133630

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-oxo-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]phthalazine-1-carboxamide?
The IUPAC name of 3-butyl-4-oxo-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]phthalazine-1-carboxamide (CID 9463679) is 3-butyl-4-oxo-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]phthalazine-1-carboxamide.
What is the SMILES notation for 3-butyl-4-oxo-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]phthalazine-1-carboxamide?
The canonical SMILES for 3-butyl-4-oxo-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]phthalazine-1-carboxamide is CCCCn1nc(C(=O)NCc2ccccc2C[NH+]2CCCC2)c2ccccc2c1=O.
What is the InChIKey of 3-butyl-4-oxo-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]phthalazine-1-carboxamide?
The InChIKey is HBHWPOSQLNPEQH-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H30N4O2/c1-2-3-16-29-25(31)22-13-7-6-12-21(22)23(27-29)24(30)26-17-19-10-4-5-11-20(19)18-28-14-8-9-15-28/h4-7,10-13H,2-3,8-9,14-18H2,1H3,(H,26,30)/p+1.
What are the key properties of 3-butyl-4-oxo-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]phthalazine-1-carboxamide?
3-butyl-4-oxo-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]phthalazine-1-carboxamide has a molecular weight of 419.55 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-oxo-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]phthalazine-1-carboxamide is sourced from PubChem (CID 9463679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).