10-amino-3,3,6,6-tetramethyl-9-(3-nitrophenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione

C23H27N3O4 — CID 56964880

IUPAC10-amino-3,3,6,6-tetramethyl-9-(3-nitrophenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)N(N)C1=C(C(=O)CC(C)(C)C1)C2c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H27N3O4/c1-22(2)9-15-20(17(27)11-22)19(13-6-5-7-14(8-13)26(29)30)21-16(25(15)24)10-23(3,4)12-18(21)28/h5-8,19H,9-12,24H2,1-4H3
InChIKeyNHZWVPUAJPLTJD-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.15
Rot. Bonds2

About 10-amino-3,3,6,6-tetramethyl-9-(3-nitrophenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione

10-amino-3,3,6,6-tetramethyl-9-(3-nitrophenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (PubChem CID 56964880) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 10-amino-3,3,6,6-tetramethyl-9-(3-nitrophenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

Molecular Properties

Compound Name10-amino-3,3,6,6-tetramethyl-9-(3-nitrophenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
PubChem CID56964880
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name10-amino-3,3,6,6-tetramethyl-9-(3-nitrophenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)N(N)C1=C(C(=O)CC(C)(C)C1)C2c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H27N3O4/c1-22(2)9-15-20(17(27)11-22)19(13-6-5-7-14(8-13)26(29)30)21-16(25(15)24)10-23(3,4)12-18(21)28/h5-8,19H,9-12,24H2,1-4H3
InChIKeyNHZWVPUAJPLTJD-UHFFFAOYSA-N
XLogP4.15
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-7,7-dimethyl-4-(3-nitrophenyl)-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3705319
2-amino-7,7-dimethyl-1-morpholin-4-yl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3780586
2-amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3796502
(4S)-2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1041384
ethyl 2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carboxylate
CID 10322052
2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2828792
(4R)-7,7-dimethyl-1-(4-methylphenyl)-4-(3-nitrophenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 1267005
7,7-dimethyl-1-(4-methylphenyl)-4-(3-nitrophenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 4540355
(2S,3S)-6,6-dimethyl-2-nitro-3-(3-nitrophenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 98152747
methyl 2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylate
CID 3727162
2-[9-[3-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
CID 126091465
9-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126094163

Frequently Asked Questions

What is the IUPAC name of 10-amino-3,3,6,6-tetramethyl-9-(3-nitrophenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
The IUPAC name of 10-amino-3,3,6,6-tetramethyl-9-(3-nitrophenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (CID 56964880) is 10-amino-3,3,6,6-tetramethyl-9-(3-nitrophenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.
What is the SMILES notation for 10-amino-3,3,6,6-tetramethyl-9-(3-nitrophenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
The canonical SMILES for 10-amino-3,3,6,6-tetramethyl-9-(3-nitrophenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is CC1(C)CC(=O)C2=C(C1)N(N)C1=C(C(=O)CC(C)(C)C1)C2c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 10-amino-3,3,6,6-tetramethyl-9-(3-nitrophenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
The InChIKey is NHZWVPUAJPLTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-22(2)9-15-20(17(27)11-22)19(13-6-5-7-14(8-13)26(29)30)21-16(25(15)24)10-23(3,4)12-18(21)28/h5-8,19H,9-12,24H2,1-4H3.
What are the key properties of 10-amino-3,3,6,6-tetramethyl-9-(3-nitrophenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
10-amino-3,3,6,6-tetramethyl-9-(3-nitrophenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione has a molecular weight of 409.49 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-amino-3,3,6,6-tetramethyl-9-(3-nitrophenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 56964880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).