(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-[(4-oxopiperidin-1-yl)methyl]phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one

C29H33N3O4 — CID 12000858

IUPAC(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-[(4-oxopiperidin-1-yl)methyl]phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(Cc3ccc(CN4CCC(=O)CC4)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIInChI=1S/C29H33N3O4/c1-35-26-12-11-22(17-27(26)36-2)28-24-5-3-4-6-25(24)29(34)32(30-28)19-21-9-7-20(8-10-21)18-31-15-13-23(33)14-16-31/h3-4,7-12,17,24-25H,5-6,13-16,18-19H2,1-2H3/t24-,25+/m0/s1
InChIKeyZQJQVLFFFPAOBV-LOSJGSFVSA-N
MW487.60 g/mol
LogP4.20
Rot. Bonds7

About (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-[(4-oxopiperidin-1-yl)methyl]phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one

(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-[(4-oxopiperidin-1-yl)methyl]phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 12000858) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-[(4-oxopiperidin-1-yl)methyl]phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-[(4-oxopiperidin-1-yl)methyl]phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID12000858
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Name(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-[(4-oxopiperidin-1-yl)methyl]phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(Cc3ccc(CN4CCC(=O)CC4)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIInChI=1S/C29H33N3O4/c1-35-26-12-11-22(17-27(26)36-2)28-24-5-3-4-6-25(24)29(34)32(30-28)19-21-9-7-20(8-10-21)18-31-15-13-23(33)14-16-31/h3-4,7-12,17,24-25H,5-6,13-16,18-19H2,1-2H3/t24-,25+/m0/s1
InChIKeyZQJQVLFFFPAOBV-LOSJGSFVSA-N
XLogP4.20
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.20
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-[(4-oxopiperidin-1-yl)methyl]phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-[(4-oxopiperidin-1-yl)methyl]phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 12000858) is (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-[(4-oxopiperidin-1-yl)methyl]phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-[(4-oxopiperidin-1-yl)methyl]phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-[(4-oxopiperidin-1-yl)methyl]phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one is COc1ccc(C2=NN(Cc3ccc(CN4CCC(=O)CC4)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC.
What is the InChIKey of (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-[(4-oxopiperidin-1-yl)methyl]phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is ZQJQVLFFFPAOBV-LOSJGSFVSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-35-26-12-11-22(17-27(26)36-2)28-24-5-3-4-6-25(24)29(34)32(30-28)19-21-9-7-20(8-10-21)18-31-15-13-23(33)14-16-31/h3-4,7-12,17,24-25H,5-6,13-16,18-19H2,1-2H3/t24-,25+/m0/s1.
What are the key properties of (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-[(4-oxopiperidin-1-yl)methyl]phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-[(4-oxopiperidin-1-yl)methyl]phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 487.60 g/mol, XLogP of 4.20, 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-[(4-oxopiperidin-1-yl)methyl]phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 12000858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).