1-[2-(3,4-dihydroxyphenyl)ethylamino]-7-methoxy-4-nitro-10H-acridin-9-one

C22H19N3O6 — CID 162653558

IUPAC1-[2-(3,4-dihydroxyphenyl)ethylamino]-7-methoxy-4-nitro-10H-acridin-9-one
SMILESCOc1ccc2[nH]c3c([N+](=O)[O-])ccc(NCCc4ccc(O)c(O)c4)c3c(=O)c2c1
InChIInChI=1S/C22H19N3O6/c1-31-13-3-4-15-14(11-13)22(28)20-16(5-6-17(25(29)30)21(20)24-15)23-9-8-12-2-7-18(26)19(27)10-12/h2-7,10-11,23,26-27H,8-9H2,1H3,(H,24,28)
InChIKeyGLHQLDTURCSJIU-UHFFFAOYSA-N
MW421.41 g/mol
LogP3.66
Rot. Bonds6

About 1-[2-(3,4-dihydroxyphenyl)ethylamino]-7-methoxy-4-nitro-10H-acridin-9-one

1-[2-(3,4-dihydroxyphenyl)ethylamino]-7-methoxy-4-nitro-10H-acridin-9-one (PubChem CID 162653558) has the molecular formula C22H19N3O6 and a molecular weight of 421.41 g/mol. Its IUPAC name is 1-[2-(3,4-dihydroxyphenyl)ethylamino]-7-methoxy-4-nitro-10H-acridin-9-one.

Molecular Properties

Compound Name1-[2-(3,4-dihydroxyphenyl)ethylamino]-7-methoxy-4-nitro-10H-acridin-9-one
PubChem CID162653558
Molecular FormulaC22H19N3O6
Molecular Weight421.41 g/mol
Exact Mass421.13
IUPAC Name1-[2-(3,4-dihydroxyphenyl)ethylamino]-7-methoxy-4-nitro-10H-acridin-9-one
SMILESCOc1ccc2[nH]c3c([N+](=O)[O-])ccc(NCCc4ccc(O)c(O)c4)c3c(=O)c2c1
InChIInChI=1S/C22H19N3O6/c1-31-13-3-4-15-14(11-13)22(28)20-16(5-6-17(25(29)30)21(20)24-15)23-9-8-12-2-7-18(26)19(27)10-12/h2-7,10-11,23,26-27H,8-9H2,1H3,(H,24,28)
InChIKeyGLHQLDTURCSJIU-UHFFFAOYSA-N
XLogP3.66
TPSA137.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-[di(propan-2-yl)amino]ethylamino]-7-hydroxy-4-nitro-10H-acridin-9-one
CID 10620880
1-[2-[2-(diethylamino)ethylamino]ethylamino]-7-hydroxy-4-nitro-10H-acridin-9-one
CID 10740458
N-[2-(4-methoxyphenyl)ethyl]-2,4-dinitroaniline
CID 9281277
N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-2-nitro-4-(trifluoromethyl)aniline
CID 3630607
4-iodo-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 66065256
5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 115469569
1-[4-[2-(4-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone
CID 9281280
7-tert-butyl-1-chloro-4-nitro-10H-acridin-9-one
CID 10019570
N-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-nitroaniline
CID 107851184
5-(5-methoxy-2-nitroanilino)pentan-1-ol
CID 107302413
2-bromo-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitroaniline
CID 24850653
1-[2-[(4-methyl-1-nitroacridin-9-yl)amino]ethylamino]-4-nitro-10H-acridin-9-one
CID 162669334

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydroxyphenyl)ethylamino]-7-methoxy-4-nitro-10H-acridin-9-one?
The IUPAC name of 1-[2-(3,4-dihydroxyphenyl)ethylamino]-7-methoxy-4-nitro-10H-acridin-9-one (CID 162653558) is 1-[2-(3,4-dihydroxyphenyl)ethylamino]-7-methoxy-4-nitro-10H-acridin-9-one.
What is the SMILES notation for 1-[2-(3,4-dihydroxyphenyl)ethylamino]-7-methoxy-4-nitro-10H-acridin-9-one?
The canonical SMILES for 1-[2-(3,4-dihydroxyphenyl)ethylamino]-7-methoxy-4-nitro-10H-acridin-9-one is COc1ccc2[nH]c3c([N+](=O)[O-])ccc(NCCc4ccc(O)c(O)c4)c3c(=O)c2c1.
What is the InChIKey of 1-[2-(3,4-dihydroxyphenyl)ethylamino]-7-methoxy-4-nitro-10H-acridin-9-one?
The InChIKey is GLHQLDTURCSJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O6/c1-31-13-3-4-15-14(11-13)22(28)20-16(5-6-17(25(29)30)21(20)24-15)23-9-8-12-2-7-18(26)19(27)10-12/h2-7,10-11,23,26-27H,8-9H2,1H3,(H,24,28).
What are the key properties of 1-[2-(3,4-dihydroxyphenyl)ethylamino]-7-methoxy-4-nitro-10H-acridin-9-one?
1-[2-(3,4-dihydroxyphenyl)ethylamino]-7-methoxy-4-nitro-10H-acridin-9-one has a molecular weight of 421.41 g/mol, XLogP of 3.66, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydroxyphenyl)ethylamino]-7-methoxy-4-nitro-10H-acridin-9-one is sourced from PubChem (CID 162653558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).