3-(3,5-dimethoxyphenyl)-N-[3-(2-ethylpiperidin-1-yl)propyl]-4-oxophthalazine-1-carboxamide

C27H34N4O4 — CID 20970836

IUPAC3-(3,5-dimethoxyphenyl)-N-[3-(2-ethylpiperidin-1-yl)propyl]-4-oxophthalazine-1-carboxamide
SMILESCCC1CCCCN1CCCNC(=O)c1nn(-c2cc(OC)cc(OC)c2)c(=O)c2ccccc12
InChIInChI=1S/C27H34N4O4/c1-4-19-10-7-8-14-30(19)15-9-13-28-26(32)25-23-11-5-6-12-24(23)27(33)31(29-25)20-16-21(34-2)18-22(17-20)35-3/h5-6,11-12,16-19H,4,7-10,13-15H2,1-3H3,(H,28,32)
InChIKeySJMFPJBZCVWTEK-UHFFFAOYSA-N
MW478.59 g/mol
LogP3.79
Rot. Bonds9

About 3-(3,5-dimethoxyphenyl)-N-[3-(2-ethylpiperidin-1-yl)propyl]-4-oxophthalazine-1-carboxamide

3-(3,5-dimethoxyphenyl)-N-[3-(2-ethylpiperidin-1-yl)propyl]-4-oxophthalazine-1-carboxamide (PubChem CID 20970836) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-N-[3-(2-ethylpiperidin-1-yl)propyl]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenyl)-N-[3-(2-ethylpiperidin-1-yl)propyl]-4-oxophthalazine-1-carboxamide
PubChem CID20970836
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Name3-(3,5-dimethoxyphenyl)-N-[3-(2-ethylpiperidin-1-yl)propyl]-4-oxophthalazine-1-carboxamide
SMILESCCC1CCCCN1CCCNC(=O)c1nn(-c2cc(OC)cc(OC)c2)c(=O)c2ccccc12
InChIInChI=1S/C27H34N4O4/c1-4-19-10-7-8-14-30(19)15-9-13-28-26(32)25-23-11-5-6-12-24(23)27(33)31(29-25)20-16-21(34-2)18-22(17-20)35-3/h5-6,11-12,16-19H,4,7-10,13-15H2,1-3H3,(H,28,32)
InChIKeySJMFPJBZCVWTEK-UHFFFAOYSA-N
XLogP3.79
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-ethylpiperidin-1-yl)propyl]-3-(2-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 20970821
N-[3-(2-ethylpiperidin-1-yl)propyl]-3-(4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 20856016
N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
CID 92686688
3-(4-methoxyphenyl)-4-oxo-N-(2-pyrrolidin-1-ylethyl)phthalazine-1-carboxamide
CID 20970842
methyl 2-[[3-(3,5-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetate
CID 4249551
diethyl-[3-[[3-(3-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]propyl]azanium
CID 3362601
3-(4-ethoxyphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxophthalazine-1-carboxamide
CID 4230036
N-[3-(2-ethylpiperidin-1-yl)propyl]indolizine-2-carboxamide
CID 46388323
3-(2,4-dimethoxyphenyl)-4-oxo-N-(2-pyrrolidin-1-ylethyl)phthalazine-1-carboxamide
CID 20970831
3-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-4-oxophthalazine-1-carboxamide
CID 4053675
5-chloro-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-methoxybenzamide
CID 100529518
3-(4-ethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxophthalazine-1-carboxamide
CID 20970826

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenyl)-N-[3-(2-ethylpiperidin-1-yl)propyl]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-(3,5-dimethoxyphenyl)-N-[3-(2-ethylpiperidin-1-yl)propyl]-4-oxophthalazine-1-carboxamide (CID 20970836) is 3-(3,5-dimethoxyphenyl)-N-[3-(2-ethylpiperidin-1-yl)propyl]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-N-[3-(2-ethylpiperidin-1-yl)propyl]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-(3,5-dimethoxyphenyl)-N-[3-(2-ethylpiperidin-1-yl)propyl]-4-oxophthalazine-1-carboxamide is CCC1CCCCN1CCCNC(=O)c1nn(-c2cc(OC)cc(OC)c2)c(=O)c2ccccc12.
What is the InChIKey of 3-(3,5-dimethoxyphenyl)-N-[3-(2-ethylpiperidin-1-yl)propyl]-4-oxophthalazine-1-carboxamide?
The InChIKey is SJMFPJBZCVWTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-4-19-10-7-8-14-30(19)15-9-13-28-26(32)25-23-11-5-6-12-24(23)27(33)31(29-25)20-16-21(34-2)18-22(17-20)35-3/h5-6,11-12,16-19H,4,7-10,13-15H2,1-3H3,(H,28,32).
What are the key properties of 3-(3,5-dimethoxyphenyl)-N-[3-(2-ethylpiperidin-1-yl)propyl]-4-oxophthalazine-1-carboxamide?
3-(3,5-dimethoxyphenyl)-N-[3-(2-ethylpiperidin-1-yl)propyl]-4-oxophthalazine-1-carboxamide has a molecular weight of 478.59 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenyl)-N-[3-(2-ethylpiperidin-1-yl)propyl]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 20970836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).