(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one

C31H37N3O5 — CID 12000777

IUPAC(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(Cc3ccc(CN4CCC5(CC4)OCCO5)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIInChI=1S/C31H37N3O5/c1-36-27-12-11-24(19-28(27)37-2)29-25-5-3-4-6-26(25)30(35)34(32-29)21-23-9-7-22(8-10-23)20-33-15-13-31(14-16-33)38-17-18-39-31/h3-4,7-12,19,25-26H,5-6,13-18,20-21H2,1-2H3/t25-,26+/m0/s1
InChIKeyOQGFHEKSYOZJBE-IZZNHLLZSA-N
MW531.65 g/mol
LogP4.37
Rot. Bonds7

About (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one

(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 12000777) has the molecular formula C31H37N3O5 and a molecular weight of 531.65 g/mol. Its IUPAC name is (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID12000777
Molecular FormulaC31H37N3O5
Molecular Weight531.65 g/mol
Exact Mass531.27
IUPAC Name(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(Cc3ccc(CN4CCC5(CC4)OCCO5)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIInChI=1S/C31H37N3O5/c1-36-27-12-11-24(19-28(27)37-2)29-25-5-3-4-6-26(25)30(35)34(32-29)21-23-9-7-22(8-10-23)20-33-15-13-31(14-16-33)38-17-18-39-31/h3-4,7-12,19,25-26H,5-6,13-18,20-21H2,1-2H3/t25-,26+/m0/s1
InChIKeyOQGFHEKSYOZJBE-IZZNHLLZSA-N
XLogP4.37
TPSA72.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.65
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 12000777) is (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one is COc1ccc(C2=NN(Cc3ccc(CN4CCC5(CC4)OCCO5)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC.
What is the InChIKey of (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is OQGFHEKSYOZJBE-IZZNHLLZSA-N. The full InChI is InChI=1S/C31H37N3O5/c1-36-27-12-11-24(19-28(27)37-2)29-25-5-3-4-6-26(25)30(35)34(32-29)21-23-9-7-22(8-10-23)20-33-15-13-31(14-16-33)38-17-18-39-31/h3-4,7-12,19,25-26H,5-6,13-18,20-21H2,1-2H3/t25-,26+/m0/s1.
What are the key properties of (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 531.65 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 12000777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).