3-(4-methoxyphenyl)-N-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide

C25H29N5O5 — CID 22421602

IUPAC3-(4-methoxyphenyl)-N-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCC(=O)NCCCN3CCOCC3)c3ccccc3c2=O)cc1
InChIInChI=1S/C25H29N5O5/c1-34-19-9-7-18(8-10-19)30-25(33)21-6-3-2-5-20(21)23(28-30)24(32)27-17-22(31)26-11-4-12-29-13-15-35-16-14-29/h2-3,5-10H,4,11-17H2,1H3,(H,26,31)(H,27,32)
InChIKeyPSFYNSXWTFYOIK-UHFFFAOYSA-N
MW479.54 g/mol
LogP0.96
Rot. Bonds9

About 3-(4-methoxyphenyl)-N-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide

3-(4-methoxyphenyl)-N-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide (PubChem CID 22421602) has the molecular formula C25H29N5O5 and a molecular weight of 479.54 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide
PubChem CID22421602
Molecular FormulaC25H29N5O5
Molecular Weight479.54 g/mol
Exact Mass479.22
IUPAC Name3-(4-methoxyphenyl)-N-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCC(=O)NCCCN3CCOCC3)c3ccccc3c2=O)cc1
InChIInChI=1S/C25H29N5O5/c1-34-19-9-7-18(8-10-19)30-25(33)21-6-3-2-5-20(21)23(28-30)24(32)27-17-22(31)26-11-4-12-29-13-15-35-16-14-29/h2-3,5-10H,4,11-17H2,1H3,(H,26,31)(H,27,32)
InChIKeyPSFYNSXWTFYOIK-UHFFFAOYSA-N
XLogP0.96
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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(2S)-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-{[4-(morpholin-4-yl)phenyl]formamido}propanamide
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4-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethylamino}-2-methyl-6-phenyl-5-propionyl-2H-pyridazin-3-one
CID 10005161
5-Isobutyryl-4-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-ethylamino}-2-methyl-6-phenyl-2H-pyridazin-3-one
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5-Acetyl-4-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-ethylamino}-2-methyl-6-phenyl-2H-pyridazin-3-one
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CID 10916771
5-Acetyl-4-amino-2-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-ethyl}-6-phenyl-2H-pyridazin-3-one
CID 44294569
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-(4-oxo-3H-phthalazin-1-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-(4-methoxyphenyl)-N-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide (CID 22421602) is 3-(4-methoxyphenyl)-N-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-(4-methoxyphenyl)-N-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide is COc1ccc(-n2nc(C(=O)NCC(=O)NCCCN3CCOCC3)c3ccccc3c2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
The InChIKey is PSFYNSXWTFYOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O5/c1-34-19-9-7-18(8-10-19)30-25(33)21-6-3-2-5-20(21)23(28-30)24(32)27-17-22(31)26-11-4-12-29-13-15-35-16-14-29/h2-3,5-10H,4,11-17H2,1H3,(H,26,31)(H,27,32).
What are the key properties of 3-(4-methoxyphenyl)-N-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
3-(4-methoxyphenyl)-N-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide has a molecular weight of 479.54 g/mol, XLogP of 0.96, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 22421602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).