ethyl 4-[3-(3,5-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]piperazine-1-carboxylate

C24H26N4O6 — CID 3243642

IUPACethyl 4-[3-(3,5-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2nn(-c3cc(OC)cc(OC)c3)c(=O)c3ccccc23)CC1
InChIInChI=1S/C24H26N4O6/c1-4-34-24(31)27-11-9-26(10-12-27)23(30)21-19-7-5-6-8-20(19)22(29)28(25-21)16-13-17(32-2)15-18(14-16)33-3/h5-8,13-15H,4,9-12H2,1-3H3
InChIKeyNTTUGQNAPFEIED-UHFFFAOYSA-N
MW466.49 g/mol
LogP2.32
Rot. Bonds5

About ethyl 4-[3-(3,5-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]piperazine-1-carboxylate

ethyl 4-[3-(3,5-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]piperazine-1-carboxylate (PubChem CID 3243642) has the molecular formula C24H26N4O6 and a molecular weight of 466.49 g/mol. Its IUPAC name is ethyl 4-[3-(3,5-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(3,5-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]piperazine-1-carboxylate
PubChem CID3243642
Molecular FormulaC24H26N4O6
Molecular Weight466.49 g/mol
Exact Mass466.19
IUPAC Nameethyl 4-[3-(3,5-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2nn(-c3cc(OC)cc(OC)c3)c(=O)c3ccccc23)CC1
InChIInChI=1S/C24H26N4O6/c1-4-34-24(31)27-11-9-26(10-12-27)23(30)21-19-7-5-6-8-20(19)22(29)28(25-21)16-13-17(32-2)15-18(14-16)33-3/h5-8,13-15H,4,9-12H2,1-3H3
InChIKeyNTTUGQNAPFEIED-UHFFFAOYSA-N
XLogP2.32
TPSA103.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2,4-dimethoxyphenyl)-4-{[4-(4-fluorophenyl)piperazin-1-yl]carbonyl}phthalazin-1(2H)-one
CID 3240907
N-(3,5-dimethoxyphenyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 2079617
4-{2-[4-(4-methoxyphenyl)-1-piperazinyl]-2-oxoethyl}-2-methyl-1(2H)-phthalazinone
CID 2174323
N-(3,5-dimethoxyphenyl)-2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetamide
CID 3238487
N-[3-(diethylamino)propyl]-3-(3-methoxyphenyl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide
CID 3240139
4-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-2-(3-methoxyphenyl)phthalazin-1(2H)-one
CID 3242286
ethyl N-{[3-(3-methoxyphenyl)-4-oxo-3,4-dihydrophthalazin-1-yl]carbonyl}glycinate
CID 3243668
N-[3-(diethylamino)propyl]-3-(3,5-dimethoxyphenyl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide
CID 3244231
3-(3,5-dimethoxyphenyl)-N-(2-methoxyethyl)-4-oxophthalazine-1-carboxamide
CID 3245020
4-[(4-benzylpiperazin-1-yl)carbonyl]-2-(3-methoxyphenyl)phthalazin-1(2H)-one
CID 3367257
N-[3-(dipropylamino)propyl]-3-(3-methoxyphenyl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide
CID 4090835
3-(4-Methoxyphenyl)-4-oxo-N-[2-oxo-2-(piperidin-1-YL)ethyl]-3,4-dihydrophthalazine-1-carboxamide
CID 5155221

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3,5-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(3,5-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]piperazine-1-carboxylate (CID 3243642) is ethyl 4-[3-(3,5-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(3,5-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(3,5-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2nn(-c3cc(OC)cc(OC)c3)c(=O)c3ccccc23)CC1.
What is the InChIKey of ethyl 4-[3-(3,5-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]piperazine-1-carboxylate?
The InChIKey is NTTUGQNAPFEIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O6/c1-4-34-24(31)27-11-9-26(10-12-27)23(30)21-19-7-5-6-8-20(19)22(29)28(25-21)16-13-17(32-2)15-18(14-16)33-3/h5-8,13-15H,4,9-12H2,1-3H3.
What are the key properties of ethyl 4-[3-(3,5-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]piperazine-1-carboxylate?
ethyl 4-[3-(3,5-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]piperazine-1-carboxylate has a molecular weight of 466.49 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3,5-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 3243642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).