(4aR,8aS)-2-(4-aminobutyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one

C20H27N3O3 — CID 86759808

IUPAC(4aR,8aS)-2-(4-aminobutyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(CCCCN)C(=O)[C@H]3CC=CC[C@@H]23)cc1OC
InChIInChI=1S/C20H27N3O3/c1-25-17-10-9-14(13-18(17)26-2)19-15-7-3-4-8-16(15)20(24)23(22-19)12-6-5-11-21/h3-4,9-10,13,15-16H,5-8,11-12,21H2,1-2H3/t15-,16+/m1/s1
InChIKeyUUYWMTZQMPSSLU-CVEARBPZSA-N
MW357.45 g/mol
LogP2.57
Rot. Bonds7

About (4aR,8aS)-2-(4-aminobutyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one

(4aR,8aS)-2-(4-aminobutyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 86759808) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is (4aR,8aS)-2-(4-aminobutyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name(4aR,8aS)-2-(4-aminobutyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID86759808
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name(4aR,8aS)-2-(4-aminobutyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(CCCCN)C(=O)[C@H]3CC=CC[C@@H]23)cc1OC
InChIInChI=1S/C20H27N3O3/c1-25-17-10-9-14(13-18(17)26-2)19-15-7-3-4-8-16(15)20(24)23(22-19)12-6-5-11-21/h3-4,9-10,13,15-16H,5-8,11-12,21H2,1-2H3/t15-,16+/m1/s1
InChIKeyUUYWMTZQMPSSLU-CVEARBPZSA-N
XLogP2.57
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(6-aminohexyl)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 11014562
(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(6-imidazol-1-ylhexyl)-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride
CID 86755627
4-(3,4-dimethoxyphenyl)-2-[(4-iodophenyl)methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 68916492
(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[(4-iodophenyl)methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 68916488
4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]methyl]benzoic acid
CID 54057514
2-[[3-(bromomethyl)phenyl]methyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 68923703
(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[4-(dimethylamino)butyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 86755606
(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 68916156
2-[[6-(bromomethyl)-2-pyridinyl]methyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 68918563
2-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 10095588
4-(3,4-dimethoxyphenyl)-2-[5-[[5-(4-methoxyphenyl)oxolan-2-yl]methylamino]pentyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 11577691
(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(4-piperidin-1-ylbutyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
CID 70001882

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-2-(4-aminobutyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of (4aR,8aS)-2-(4-aminobutyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 86759808) is (4aR,8aS)-2-(4-aminobutyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for (4aR,8aS)-2-(4-aminobutyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for (4aR,8aS)-2-(4-aminobutyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one is COc1ccc(C2=NN(CCCCN)C(=O)[C@H]3CC=CC[C@@H]23)cc1OC.
What is the InChIKey of (4aR,8aS)-2-(4-aminobutyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is UUYWMTZQMPSSLU-CVEARBPZSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-25-17-10-9-14(13-18(17)26-2)19-15-7-3-4-8-16(15)20(24)23(22-19)12-6-5-11-21/h3-4,9-10,13,15-16H,5-8,11-12,21H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of (4aR,8aS)-2-(4-aminobutyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
(4aR,8aS)-2-(4-aminobutyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 357.45 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-2-(4-aminobutyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 86759808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).