[4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-1H-phthalazin-2-yl]-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]phenyl]methanone

C28H33N3O5 — CID 87622721

IUPAC[4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-1H-phthalazin-2-yl]-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]phenyl]methanone
SMILESCOc1ccc(C2=NN(C(=O)c3ccc(C[N+]4([O-])CCOCC4)cc3)CC3CC=CCC23)cc1OC
InChIInChI=1S/C28H33N3O5/c1-34-25-12-11-22(17-26(25)35-2)27-24-6-4-3-5-23(24)18-30(29-27)28(32)21-9-7-20(8-10-21)19-31(33)13-15-36-16-14-31/h3-4,7-12,17,23-24H,5-6,13-16,18-19H2,1-2H3
InChIKeyGYNRVJQCBLORGU-UHFFFAOYSA-N
MW491.59 g/mol
LogP3.99
Rot. Bonds6

About [4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-1H-phthalazin-2-yl]-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]phenyl]methanone

[4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-1H-phthalazin-2-yl]-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]phenyl]methanone (PubChem CID 87622721) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is [4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-1H-phthalazin-2-yl]-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]phenyl]methanone.

Molecular Properties

Compound Name[4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-1H-phthalazin-2-yl]-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]phenyl]methanone
PubChem CID87622721
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC Name[4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-1H-phthalazin-2-yl]-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]phenyl]methanone
SMILESCOc1ccc(C2=NN(C(=O)c3ccc(C[N+]4([O-])CCOCC4)cc3)CC3CC=CCC23)cc1OC
InChIInChI=1S/C28H33N3O5/c1-34-25-12-11-22(17-26(25)35-2)27-24-6-4-3-5-23(24)18-30(29-27)28(32)21-9-7-20(8-10-21)19-31(33)13-15-36-16-14-31/h3-4,7-12,17,23-24H,5-6,13-16,18-19H2,1-2H3
InChIKeyGYNRVJQCBLORGU-UHFFFAOYSA-N
XLogP3.99
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-1H-phthalazin-2-yl]-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]phenyl]methanone with MolForge

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Related Compounds

Pumafentrine
CID 3052763
cis-(-)-4-(3,4-Dimethoxyphenyl)-2-[4-(morpholinomethyl)benzyl]-4a,5,8,8a-tetrahydrophthalazin-1(2H)-one
CID 12000774
cis-2-[4-(1,4-Dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-benzyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1(2H)-one
CID 12000777
cis-4-(3,4-Dimethoxyphenyl)-2-{4-[(4-oxopiperidin-1-yl)-methyl]benzyl}-4a,5,8,8a-tetrahydrophthalazin-1(2H)-one
CID 12000858
cis-4-(3,4-Dimethoxyphenyl)-2-[2-(morpholinomethyl)benzyl]-4a,5,8,8a-tetrahydrophthalazin-1(2H)-one
CID 12000950
(3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone
CID 3755793
4-[6-[5-(3-Cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl)-2-methoxyphenoxy]hexoxy]benzamide
CID 10326035
(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride
CID 46227215
(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 46227328
2-Benzyl-4-(3,4-dimethoxyphenyl)phthalazin-1-one
CID 10904782
(4aS,8aR)-2-benzyl-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 9951712
4-(3,4-Dimethoxyphenyl)-2-phenacyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 10862396

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-1H-phthalazin-2-yl]-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]phenyl]methanone?
The IUPAC name of [4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-1H-phthalazin-2-yl]-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]phenyl]methanone (CID 87622721) is [4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-1H-phthalazin-2-yl]-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]phenyl]methanone.
What is the SMILES notation for [4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-1H-phthalazin-2-yl]-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]phenyl]methanone?
The canonical SMILES for [4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-1H-phthalazin-2-yl]-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]phenyl]methanone is COc1ccc(C2=NN(C(=O)c3ccc(C[N+]4([O-])CCOCC4)cc3)CC3CC=CCC23)cc1OC.
What is the InChIKey of [4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-1H-phthalazin-2-yl]-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]phenyl]methanone?
The InChIKey is GYNRVJQCBLORGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-34-25-12-11-22(17-26(25)35-2)27-24-6-4-3-5-23(24)18-30(29-27)28(32)21-9-7-20(8-10-21)19-31(33)13-15-36-16-14-31/h3-4,7-12,17,23-24H,5-6,13-16,18-19H2,1-2H3.
What are the key properties of [4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-1H-phthalazin-2-yl]-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]phenyl]methanone?
[4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-1H-phthalazin-2-yl]-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]phenyl]methanone has a molecular weight of 491.59 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-1H-phthalazin-2-yl]-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]phenyl]methanone is sourced from PubChem (CID 87622721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).