(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one

C28H35N3O4 — CID 46227328

IUPAC(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(Cc3ccccc3CN3CCOCC3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC
InChIInChI=1S/C28H35N3O4/c1-33-25-12-11-20(17-26(25)34-2)27-23-9-5-6-10-24(23)28(32)31(29-27)19-22-8-4-3-7-21(22)18-30-13-15-35-16-14-30/h3-4,7-8,11-12,17,23-24H,5-6,9-10,13-16,18-19H2,1-2H3/t23-,24+/m0/s1
InChIKeyAEUMWBGWKJJBGE-BJKOFHAPSA-N
MW477.61 g/mol
LogP4.09
Rot. Bonds7

About (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one

(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (PubChem CID 46227328) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.

Molecular Properties

Compound Name(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
PubChem CID46227328
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Name(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(Cc3ccccc3CN3CCOCC3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC
InChIInChI=1S/C28H35N3O4/c1-33-25-12-11-20(17-26(25)34-2)27-23-9-5-6-10-24(23)28(32)31(29-27)19-22-8-4-3-7-21(22)18-30-13-15-35-16-14-30/h3-4,7-8,11-12,17,23-24H,5-6,9-10,13-16,18-19H2,1-2H3/t23-,24+/m0/s1
InChIKeyAEUMWBGWKJJBGE-BJKOFHAPSA-N
XLogP4.09
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The IUPAC name of (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (CID 46227328) is (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.
What is the SMILES notation for (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The canonical SMILES for (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is COc1ccc(C2=NN(Cc3ccccc3CN3CCOCC3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC.
What is the InChIKey of (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The InChIKey is AEUMWBGWKJJBGE-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-33-25-12-11-20(17-26(25)34-2)27-23-9-5-6-10-24(23)28(32)31(29-27)19-22-8-4-3-7-21(22)18-30-13-15-35-16-14-30/h3-4,7-8,11-12,17,23-24H,5-6,9-10,13-16,18-19H2,1-2H3/t23-,24+/m0/s1.
What are the key properties of (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one has a molecular weight of 477.61 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is sourced from PubChem (CID 46227328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).