(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride

C28H34ClN3O4 — CID 46227215

IUPAC(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride
SMILESCOc1ccc(C2=NN(Cc3ccc(CN4CCOCC4)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC.Cl
InChIInChI=1S/C28H33N3O4.ClH/c1-33-25-12-11-22(17-26(25)34-2)27-23-5-3-4-6-24(23)28(32)31(29-27)19-21-9-7-20(8-10-21)18-30-13-15-35-16-14-30;/h3-4,7-12,17,23-24H,5-6,13-16,18-19H2,1-2H3;1H/t23-,24+;/m0./s1
InChIKeyWDWRDERIERMNKE-KZDWWKKTSA-N
MW512.05 g/mol
LogP4.29
Rot. Bonds7

About (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride

(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride (PubChem CID 46227215) has the molecular formula C28H34ClN3O4 and a molecular weight of 512.05 g/mol. Its IUPAC name is (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride.

Molecular Properties

Compound Name(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride
PubChem CID46227215
Molecular FormulaC28H34ClN3O4
Molecular Weight512.05 g/mol
Exact Mass511.22
IUPAC Name(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride
SMILESCOc1ccc(C2=NN(Cc3ccc(CN4CCOCC4)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC.Cl
InChIInChI=1S/C28H33N3O4.ClH/c1-33-25-12-11-22(17-26(25)34-2)27-23-5-3-4-6-24(23)28(32)31(29-27)19-21-9-7-20(8-10-21)18-30-13-15-35-16-14-30;/h3-4,7-12,17,23-24H,5-6,13-16,18-19H2,1-2H3;1H/t23-,24+;/m0./s1
InChIKeyWDWRDERIERMNKE-KZDWWKKTSA-N
XLogP4.29
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.05
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride?
The IUPAC name of (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride (CID 46227215) is (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride.
What is the SMILES notation for (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride?
The canonical SMILES for (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride is COc1ccc(C2=NN(Cc3ccc(CN4CCOCC4)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC.Cl.
What is the InChIKey of (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride?
The InChIKey is WDWRDERIERMNKE-KZDWWKKTSA-N. The full InChI is InChI=1S/C28H33N3O4.ClH/c1-33-25-12-11-22(17-26(25)34-2)27-23-5-3-4-6-24(23)28(32)31(29-27)19-21-9-7-20(8-10-21)18-30-13-15-35-16-14-30;/h3-4,7-12,17,23-24H,5-6,13-16,18-19H2,1-2H3;1H/t23-,24+;/m0./s1.
What are the key properties of (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride?
(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride has a molecular weight of 512.05 g/mol, XLogP of 4.29, 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-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride is sourced from PubChem (CID 46227215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).