10-(3-aminopropyl)-3,4-dimethylacridin-9-one;(Z)-but-2-enedioic acid

C22H24N2O5 — CID 56972172

IUPAC10-(3-aminopropyl)-3,4-dimethylacridin-9-one;(Z)-but-2-enedioic acid
SMILESCc1ccc2c(=O)c3ccccc3n(CCCN)c2c1C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H20N2O.C4H4O4/c1-12-8-9-15-17(13(12)2)20(11-5-10-19)16-7-4-3-6-14(16)18(15)21;5-3(6)1-2-4(7)8/h3-4,6-9H,5,10-11,19H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyWVUQPGFRFBVJKH-BTJKTKAUSA-N
MW396.44 g/mol
LogP2.83
Rot. Bonds5

About 10-(3-aminopropyl)-3,4-dimethylacridin-9-one;(Z)-but-2-enedioic acid

10-(3-aminopropyl)-3,4-dimethylacridin-9-one;(Z)-but-2-enedioic acid (PubChem CID 56972172) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 10-(3-aminopropyl)-3,4-dimethylacridin-9-one;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name10-(3-aminopropyl)-3,4-dimethylacridin-9-one;(Z)-but-2-enedioic acid
PubChem CID56972172
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name10-(3-aminopropyl)-3,4-dimethylacridin-9-one;(Z)-but-2-enedioic acid
SMILESCc1ccc2c(=O)c3ccccc3n(CCCN)c2c1C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H20N2O.C4H4O4/c1-12-8-9-15-17(13(12)2)20(11-5-10-19)16-7-4-3-6-14(16)18(15)21;5-3(6)1-2-4(7)8/h3-4,6-9H,5,10-11,19H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyWVUQPGFRFBVJKH-BTJKTKAUSA-N
XLogP2.83
TPSA122.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-[10-(3-aminopropyl)-3,4-dimethylacridin-9-ylidene]amino]oxypropanoic acid
CID 18334425
2-[10-(3-aminopropyl)-9-methoxyimino-5,6-dimethylacridin-1-yl]acetic acid
CID 59906557
3-[[10-(2-aminoethyl)-3,4-dimethylacridin-9-ylidene]amino]oxypropanoic acid
CID 73430428
bis[2-(9-oxoacridin-10-yl)ethyl] (E)-but-2-enedioate
CID 146937858
2-[6-(9-oxoacridin-10-yl)hexanoylamino]ethylcarbamic acid
CID 66853989
10-(6-chlorohexyl)acridin-9-one
CID 44566069
2-[4-methyl-9-oxo-3-(2-phenylethyl)acridin-10-yl]acetic acid
CID 138658257
10-(3-hydroxypropyl)acridin-9-one
CID 12677142
5,12-bis[6-(2-aminoethylamino)hexyl]quinolino[2,3-b]acridine-7,14-dione
CID 15538503
2-amino-3-(9-oxoacridin-10-yl)propanoic acid
CID 65443403
2-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxybutanoic acid;methane
CID 172951890
1-(3-aminopropyl)-3-butyl-2,6-dimethylindole-7-carboxylic acid
CID 83964774

Frequently Asked Questions

What is the IUPAC name of 10-(3-aminopropyl)-3,4-dimethylacridin-9-one;(Z)-but-2-enedioic acid?
The IUPAC name of 10-(3-aminopropyl)-3,4-dimethylacridin-9-one;(Z)-but-2-enedioic acid (CID 56972172) is 10-(3-aminopropyl)-3,4-dimethylacridin-9-one;(Z)-but-2-enedioic acid.
What is the SMILES notation for 10-(3-aminopropyl)-3,4-dimethylacridin-9-one;(Z)-but-2-enedioic acid?
The canonical SMILES for 10-(3-aminopropyl)-3,4-dimethylacridin-9-one;(Z)-but-2-enedioic acid is Cc1ccc2c(=O)c3ccccc3n(CCCN)c2c1C.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 10-(3-aminopropyl)-3,4-dimethylacridin-9-one;(Z)-but-2-enedioic acid?
The InChIKey is WVUQPGFRFBVJKH-BTJKTKAUSA-N. The full InChI is InChI=1S/C18H20N2O.C4H4O4/c1-12-8-9-15-17(13(12)2)20(11-5-10-19)16-7-4-3-6-14(16)18(15)21;5-3(6)1-2-4(7)8/h3-4,6-9H,5,10-11,19H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 10-(3-aminopropyl)-3,4-dimethylacridin-9-one;(Z)-but-2-enedioic acid?
10-(3-aminopropyl)-3,4-dimethylacridin-9-one;(Z)-but-2-enedioic acid has a molecular weight of 396.44 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-aminopropyl)-3,4-dimethylacridin-9-one;(Z)-but-2-enedioic acid is sourced from PubChem (CID 56972172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).