2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-(1-oxophthalazin-2-yl)acetate

C23H26N4O4 — CID 56528601

IUPAC2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-(1-oxophthalazin-2-yl)acetate
SMILESCn1cccc1C(=O)N1CCCCC1CCOC(=O)Cn1ncc2ccccc2c1=O
InChIInChI=1S/C23H26N4O4/c1-25-12-6-10-20(25)23(30)26-13-5-4-8-18(26)11-14-31-21(28)16-27-22(29)19-9-3-2-7-17(19)15-24-27/h2-3,6-7,9-10,12,15,18H,4-5,8,11,13-14,16H2,1H3
InChIKeyATXAXXRRXSAKJZ-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.36
Rot. Bonds6

About 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-(1-oxophthalazin-2-yl)acetate

2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-(1-oxophthalazin-2-yl)acetate (PubChem CID 56528601) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-(1-oxophthalazin-2-yl)acetate.

Molecular Properties

Compound Name2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-(1-oxophthalazin-2-yl)acetate
PubChem CID56528601
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-(1-oxophthalazin-2-yl)acetate
SMILESCn1cccc1C(=O)N1CCCCC1CCOC(=O)Cn1ncc2ccccc2c1=O
InChIInChI=1S/C23H26N4O4/c1-25-12-6-10-20(25)23(30)26-13-5-4-8-18(26)11-14-31-21(28)16-27-22(29)19-9-3-2-7-17(19)15-24-27/h2-3,6-7,9-10,12,15,18H,4-5,8,11,13-14,16H2,1H3
InChIKeyATXAXXRRXSAKJZ-UHFFFAOYSA-N
XLogP2.36
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetate
CID 56528580
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 56528532
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-benzothiophene-2-carboxylate
CID 56528514
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-butanoylpyrrolidine-2-carboxylate
CID 56528525
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-(2-chloro-6-fluorophenyl)acetate
CID 75493926
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 3,5-dichlorobenzoate
CID 56528622
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 56528586
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 56528564
(1-methylpyrrol-2-yl)-[(2S)-2-(2-phenylethyl)piperidin-1-yl]methanone
CID 97084722
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]acetic acid
CID 54899755
[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 164631850
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 56528561

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-(1-oxophthalazin-2-yl)acetate?
The IUPAC name of 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-(1-oxophthalazin-2-yl)acetate (CID 56528601) is 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-(1-oxophthalazin-2-yl)acetate.
What is the SMILES notation for 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-(1-oxophthalazin-2-yl)acetate?
The canonical SMILES for 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-(1-oxophthalazin-2-yl)acetate is Cn1cccc1C(=O)N1CCCCC1CCOC(=O)Cn1ncc2ccccc2c1=O.
What is the InChIKey of 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-(1-oxophthalazin-2-yl)acetate?
The InChIKey is ATXAXXRRXSAKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-25-12-6-10-20(25)23(30)26-13-5-4-8-18(26)11-14-31-21(28)16-27-22(29)19-9-3-2-7-17(19)15-24-27/h2-3,6-7,9-10,12,15,18H,4-5,8,11,13-14,16H2,1H3.
What are the key properties of 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-(1-oxophthalazin-2-yl)acetate?
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-(1-oxophthalazin-2-yl)acetate has a molecular weight of 422.49 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-(1-oxophthalazin-2-yl)acetate is sourced from PubChem (CID 56528601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).