(4-methoxycarbonyl-2,6-dimethylphenyl) 2-[5-(dimethylamino)-2,4-dimethylpentoxy]-7-[3-(dimethylamino)-2-methylbutoxy]acridine-9-carboxylate

C40H53N3O6 — CID 122544481

IUPAC(4-methoxycarbonyl-2,6-dimethylphenyl) 2-[5-(dimethylamino)-2,4-dimethylpentoxy]-7-[3-(dimethylamino)-2-methylbutoxy]acridine-9-carboxylate
SMILESCOC(=O)c1cc(C)c(OC(=O)c2c3cc(OCC(C)CC(C)CN(C)C)ccc3nc3ccc(OCC(C)C(C)N(C)C)cc23)c(C)c1
InChIInChI=1S/C40H53N3O6/c1-24(21-42(7)8)16-25(2)22-47-31-12-14-35-33(19-31)37(40(45)49-38-26(3)17-30(18-27(38)4)39(44)46-11)34-20-32(13-15-36(34)41-35)48-23-28(5)29(6)43(9)10/h12-15,17-20,24-25,28-29H,16,21-23H2,1-11H3
InChIKeyCOVFLOOLYUUBKP-UHFFFAOYSA-N
MW671.88 g/mol
LogP7.58
Rot. Bonds15

About (4-methoxycarbonyl-2,6-dimethylphenyl) 2-[5-(dimethylamino)-2,4-dimethylpentoxy]-7-[3-(dimethylamino)-2-methylbutoxy]acridine-9-carboxylate

(4-methoxycarbonyl-2,6-dimethylphenyl) 2-[5-(dimethylamino)-2,4-dimethylpentoxy]-7-[3-(dimethylamino)-2-methylbutoxy]acridine-9-carboxylate (PubChem CID 122544481) has the molecular formula C40H53N3O6 and a molecular weight of 671.88 g/mol. Its IUPAC name is (4-methoxycarbonyl-2,6-dimethylphenyl) 2-[5-(dimethylamino)-2,4-dimethylpentoxy]-7-[3-(dimethylamino)-2-methylbutoxy]acridine-9-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonyl-2,6-dimethylphenyl) 2-[5-(dimethylamino)-2,4-dimethylpentoxy]-7-[3-(dimethylamino)-2-methylbutoxy]acridine-9-carboxylate
PubChem CID122544481
Molecular FormulaC40H53N3O6
Molecular Weight671.88 g/mol
Exact Mass671.39
IUPAC Name(4-methoxycarbonyl-2,6-dimethylphenyl) 2-[5-(dimethylamino)-2,4-dimethylpentoxy]-7-[3-(dimethylamino)-2-methylbutoxy]acridine-9-carboxylate
SMILESCOC(=O)c1cc(C)c(OC(=O)c2c3cc(OCC(C)CC(C)CN(C)C)ccc3nc3ccc(OCC(C)C(C)N(C)C)cc23)c(C)c1
InChIInChI=1S/C40H53N3O6/c1-24(21-42(7)8)16-25(2)22-47-31-12-14-35-33(19-31)37(40(45)49-38-26(3)17-30(18-27(38)4)39(44)46-11)34-20-32(13-15-36(34)41-35)48-23-28(5)29(6)43(9)10/h12-15,17-20,24-25,28-29H,16,21-23H2,1-11H3
InChIKeyCOVFLOOLYUUBKP-UHFFFAOYSA-N
XLogP7.58
TPSA90.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.88
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxycarbonyl-2,6-dimethylphenyl) 2-hydroxy-7-methoxyacridine-9-carboxylate
CID 88878421
(4-methoxycarbonyl-2,6-dimethylphenyl) 2,7-bis[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfanylpropoxy]acridine-9-carboxylate
CID 166673042
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-ethoxybenzo[b]acridine-12-carboxylate
CID 21459665
methyl 2-[4-methyl-6-(2-methylpropoxy)quinolin-2-yl]acetate
CID 82575144
(4-methoxycarbonylphenyl) 2,6-dimethylacridine-9-carboxylate
CID 91210999
methyl 6-acetyloxy-4-methylnaphthalene-2-carboxylate
CID 155685944
methyl 4-(2-methylbutoxy)benzoate
CID 18342003
phenyl 2,7-dimethoxyacridine-9-carboxylate
CID 19364944
3-[9-(4-methoxycarbonyl-2,6-dimethylphenoxy)carbonyl-10-(3-sulfopropyl)acridin-10-ium-2-yl]oxypropyl-dimethyl-(3-sulfopropyl)azanium
CID 126603021
2,7-bis[2-(2-methoxyethoxy)ethoxy]acridine-9-carboxylic acid
CID 59283816
methyl 4-[(2,7-dihydroxyacridin-9-yl)oxyamino]oxy-3,5-dimethylbenzoate
CID 143363540
4-O-[2,6-dimethyl-4-[1-(3,4,5-trimethylphenyl)ethyl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 22898008

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonyl-2,6-dimethylphenyl) 2-[5-(dimethylamino)-2,4-dimethylpentoxy]-7-[3-(dimethylamino)-2-methylbutoxy]acridine-9-carboxylate?
The IUPAC name of (4-methoxycarbonyl-2,6-dimethylphenyl) 2-[5-(dimethylamino)-2,4-dimethylpentoxy]-7-[3-(dimethylamino)-2-methylbutoxy]acridine-9-carboxylate (CID 122544481) is (4-methoxycarbonyl-2,6-dimethylphenyl) 2-[5-(dimethylamino)-2,4-dimethylpentoxy]-7-[3-(dimethylamino)-2-methylbutoxy]acridine-9-carboxylate.
What is the SMILES notation for (4-methoxycarbonyl-2,6-dimethylphenyl) 2-[5-(dimethylamino)-2,4-dimethylpentoxy]-7-[3-(dimethylamino)-2-methylbutoxy]acridine-9-carboxylate?
The canonical SMILES for (4-methoxycarbonyl-2,6-dimethylphenyl) 2-[5-(dimethylamino)-2,4-dimethylpentoxy]-7-[3-(dimethylamino)-2-methylbutoxy]acridine-9-carboxylate is COC(=O)c1cc(C)c(OC(=O)c2c3cc(OCC(C)CC(C)CN(C)C)ccc3nc3ccc(OCC(C)C(C)N(C)C)cc23)c(C)c1.
What is the InChIKey of (4-methoxycarbonyl-2,6-dimethylphenyl) 2-[5-(dimethylamino)-2,4-dimethylpentoxy]-7-[3-(dimethylamino)-2-methylbutoxy]acridine-9-carboxylate?
The InChIKey is COVFLOOLYUUBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N3O6/c1-24(21-42(7)8)16-25(2)22-47-31-12-14-35-33(19-31)37(40(45)49-38-26(3)17-30(18-27(38)4)39(44)46-11)34-20-32(13-15-36(34)41-35)48-23-28(5)29(6)43(9)10/h12-15,17-20,24-25,28-29H,16,21-23H2,1-11H3.
What are the key properties of (4-methoxycarbonyl-2,6-dimethylphenyl) 2-[5-(dimethylamino)-2,4-dimethylpentoxy]-7-[3-(dimethylamino)-2-methylbutoxy]acridine-9-carboxylate?
(4-methoxycarbonyl-2,6-dimethylphenyl) 2-[5-(dimethylamino)-2,4-dimethylpentoxy]-7-[3-(dimethylamino)-2-methylbutoxy]acridine-9-carboxylate has a molecular weight of 671.88 g/mol, XLogP of 7.58, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonyl-2,6-dimethylphenyl) 2-[5-(dimethylamino)-2,4-dimethylpentoxy]-7-[3-(dimethylamino)-2-methylbutoxy]acridine-9-carboxylate is sourced from PubChem (CID 122544481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).