1-(3-butyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid

C25H27N3O4 — CID 45433460

IUPAC1-(3-butyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid
SMILESCCCCn1nc(C(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C25H27N3O4/c1-2-3-15-28-22(29)20-12-8-7-11-19(20)21(26-28)23(30)27-16-13-25(14-17-27,24(31)32)18-9-5-4-6-10-18/h4-12H,2-3,13-17H2,1H3,(H,31,32)
InChIKeySRNKBMSEWODRHQ-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.46
Rot. Bonds6

About 1-(3-butyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid

1-(3-butyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid (PubChem CID 45433460) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 1-(3-butyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-butyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid
PubChem CID45433460
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name1-(3-butyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid
SMILESCCCCn1nc(C(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C25H27N3O4/c1-2-3-15-28-22(29)20-12-8-7-11-19(20)21(26-28)23(30)27-16-13-25(14-17-27,24(31)32)18-9-5-4-6-10-18/h4-12H,2-3,13-17H2,1H3,(H,31,32)
InChIKeySRNKBMSEWODRHQ-UHFFFAOYSA-N
XLogP3.46
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433439
2-butyl-4-(4-methylpiperazine-1-carbonyl)phthalazin-1-one
CID 9452362
2-butyl-4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phthalazin-1-one
CID 17428260
4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-pentylphthalazin-1-one;hydrochloride
CID 120810332
4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 17420770
2-hexyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phthalazin-1-one
CID 7928690
2-butyl-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phthalazin-1-one
CID 9146689
4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 56544691
N-[1-(4-oxo-3-pentylphthalazine-1-carbonyl)piperidin-4-yl]methanesulfonamide
CID 55478167
4-[4-(2-morpholin-4-ylacetyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 55496276
4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 55716724
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 171630980

Frequently Asked Questions

What is the IUPAC name of 1-(3-butyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(3-butyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid (CID 45433460) is 1-(3-butyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3-butyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(3-butyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid is CCCCn1nc(C(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c2ccccc2c1=O.
What is the InChIKey of 1-(3-butyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is SRNKBMSEWODRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-2-3-15-28-22(29)20-12-8-7-11-19(20)21(26-28)23(30)27-16-13-25(14-17-27,24(31)32)18-9-5-4-6-10-18/h4-12H,2-3,13-17H2,1H3,(H,31,32).
What are the key properties of 1-(3-butyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid?
1-(3-butyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 433.51 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 45433460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).