4-(3-diazo-2-oxopropyl)-2-[(4-methoxyphenyl)methyl]-3,4-dihydropyrazino[1,2-a]indol-1-one

C22H20N4O3 — CID 132524792

IUPAC4-(3-diazo-2-oxopropyl)-2-[(4-methoxyphenyl)methyl]-3,4-dihydropyrazino[1,2-a]indol-1-one
SMILESCOc1ccc(CN2CC(CC(=O)C=[N+]=[N-])n3c(cc4ccccc43)C2=O)cc1
InChIInChI=1S/C22H20N4O3/c1-29-19-8-6-15(7-9-19)13-25-14-17(11-18(27)12-24-23)26-20-5-3-2-4-16(20)10-21(26)22(25)28/h2-10,12,17H,11,13-14H2,1H3
InChIKeyRKVWPWHCNMQVDX-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.11
Rot. Bonds6

About 4-(3-diazo-2-oxopropyl)-2-[(4-methoxyphenyl)methyl]-3,4-dihydropyrazino[1,2-a]indol-1-one

4-(3-diazo-2-oxopropyl)-2-[(4-methoxyphenyl)methyl]-3,4-dihydropyrazino[1,2-a]indol-1-one (PubChem CID 132524792) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 4-(3-diazo-2-oxopropyl)-2-[(4-methoxyphenyl)methyl]-3,4-dihydropyrazino[1,2-a]indol-1-one.

Molecular Properties

Compound Name4-(3-diazo-2-oxopropyl)-2-[(4-methoxyphenyl)methyl]-3,4-dihydropyrazino[1,2-a]indol-1-one
PubChem CID132524792
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name4-(3-diazo-2-oxopropyl)-2-[(4-methoxyphenyl)methyl]-3,4-dihydropyrazino[1,2-a]indol-1-one
SMILESCOc1ccc(CN2CC(CC(=O)C=[N+]=[N-])n3c(cc4ccccc43)C2=O)cc1
InChIInChI=1S/C22H20N4O3/c1-29-19-8-6-15(7-9-19)13-25-14-17(11-18(27)12-24-23)26-20-5-3-2-4-16(20)10-21(26)22(25)28/h2-10,12,17H,11,13-14H2,1H3
InChIKeyRKVWPWHCNMQVDX-UHFFFAOYSA-N
XLogP3.11
TPSA87.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-ethenyl-2-[(4-methoxyphenyl)methyl]-3,4-dihydropyrazino[1,2-a]indol-1-one
CID 134959095
3-diazo-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrolidin-2-one
CID 167436856
3-(4-diazo-3-oxobutan-2-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 132524784
1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carbaldehyde
CID 4914630
2-[(4-methoxyphenyl)methyl]-10-methyl-4-prop-2-enyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione
CID 101356806
(4-methylphenyl) 2-(2-methoxy-3-oxo-1H-imidazo[1,5-a]indol-1-yl)acetate
CID 175180617
1-[(4-methoxyphenyl)methyl]-5-oxo-4-phenylpyrrolidine-3-carbaldehyde
CID 138523430
(3S)-1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-[(4-methoxyphenyl)methyl]-2-oxo-3-phenylpyrrolidine-3-carbonyl]-3-phenylpyrrolidin-2-one
CID 24756264
methyl (6R)-6-amino-1-benzyl-4-(4-methoxyphenyl)-7-oxo-3,6-dihydro-2H-azepine-3-carboxylate
CID 143724570
N-(diaminomethylidene)-1-[(4-methoxyphenyl)methyl]indole-2-carboxamide
CID 10829677
1-[(4-methoxyphenyl)methyl]-4-(1-methylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17005532
(3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one
CID 54758410

Frequently Asked Questions

What is the IUPAC name of 4-(3-diazo-2-oxopropyl)-2-[(4-methoxyphenyl)methyl]-3,4-dihydropyrazino[1,2-a]indol-1-one?
The IUPAC name of 4-(3-diazo-2-oxopropyl)-2-[(4-methoxyphenyl)methyl]-3,4-dihydropyrazino[1,2-a]indol-1-one (CID 132524792) is 4-(3-diazo-2-oxopropyl)-2-[(4-methoxyphenyl)methyl]-3,4-dihydropyrazino[1,2-a]indol-1-one.
What is the SMILES notation for 4-(3-diazo-2-oxopropyl)-2-[(4-methoxyphenyl)methyl]-3,4-dihydropyrazino[1,2-a]indol-1-one?
The canonical SMILES for 4-(3-diazo-2-oxopropyl)-2-[(4-methoxyphenyl)methyl]-3,4-dihydropyrazino[1,2-a]indol-1-one is COc1ccc(CN2CC(CC(=O)C=[N+]=[N-])n3c(cc4ccccc43)C2=O)cc1.
What is the InChIKey of 4-(3-diazo-2-oxopropyl)-2-[(4-methoxyphenyl)methyl]-3,4-dihydropyrazino[1,2-a]indol-1-one?
The InChIKey is RKVWPWHCNMQVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-29-19-8-6-15(7-9-19)13-25-14-17(11-18(27)12-24-23)26-20-5-3-2-4-16(20)10-21(26)22(25)28/h2-10,12,17H,11,13-14H2,1H3.
What are the key properties of 4-(3-diazo-2-oxopropyl)-2-[(4-methoxyphenyl)methyl]-3,4-dihydropyrazino[1,2-a]indol-1-one?
4-(3-diazo-2-oxopropyl)-2-[(4-methoxyphenyl)methyl]-3,4-dihydropyrazino[1,2-a]indol-1-one has a molecular weight of 388.43 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-diazo-2-oxopropyl)-2-[(4-methoxyphenyl)methyl]-3,4-dihydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 132524792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).