[3-[(3,4-dimethylacridin-9-yl)amino]-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-difluorophenyl)carbamate

C33H26F2N4O2 — CID 91531274

IUPAC[3-[(3,4-dimethylacridin-9-yl)amino]-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-difluorophenyl)carbamate
SMILESCc1ccc2c(Nc3cc(COC(=O)Nc4cc(F)cc(F)c4)cc(-c4ccc[nH]4)c3)c3ccccc3nc2c1C
InChIInChI=1S/C33H26F2N4O2/c1-19-9-10-28-31(20(19)2)39-30-7-4-3-6-27(30)32(28)37-25-13-21(12-22(14-25)29-8-5-11-36-29)18-41-33(40)38-26-16-23(34)15-24(35)17-26/h3-17,36H,18H2,1-2H3,(H,37,39)(H,38,40)
InChIKeyUTZIBYRGKJAOKP-UHFFFAOYSA-N
MW548.59 g/mol
LogP8.77
Rot. Bonds6

About [3-[(3,4-dimethylacridin-9-yl)amino]-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-difluorophenyl)carbamate

[3-[(3,4-dimethylacridin-9-yl)amino]-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-difluorophenyl)carbamate (PubChem CID 91531274) has the molecular formula C33H26F2N4O2 and a molecular weight of 548.59 g/mol. Its IUPAC name is [3-[(3,4-dimethylacridin-9-yl)amino]-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-difluorophenyl)carbamate.

Molecular Properties

Compound Name[3-[(3,4-dimethylacridin-9-yl)amino]-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-difluorophenyl)carbamate
PubChem CID91531274
Molecular FormulaC33H26F2N4O2
Molecular Weight548.59 g/mol
Exact Mass548.20
IUPAC Name[3-[(3,4-dimethylacridin-9-yl)amino]-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-difluorophenyl)carbamate
SMILESCc1ccc2c(Nc3cc(COC(=O)Nc4cc(F)cc(F)c4)cc(-c4ccc[nH]4)c3)c3ccccc3nc2c1C
InChIInChI=1S/C33H26F2N4O2/c1-19-9-10-28-31(20(19)2)39-30-7-4-3-6-27(30)32(28)37-25-13-21(12-22(14-25)29-8-5-11-36-29)18-41-33(40)38-26-16-23(34)15-24(35)17-26/h3-17,36H,18H2,1-2H3,(H,37,39)(H,38,40)
InChIKeyUTZIBYRGKJAOKP-UHFFFAOYSA-N
XLogP8.77
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.59
LogP ≤ 58.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

((6aR,9S,10aR)-2-tert-Butyl-7-methyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinolin-9-ylmethyl)-carbamic acid benzyl ester
CID 10765759
5-(Hydroxymethyl)-11-methyl-6H-pyrido(4,3-b)carbazole N-methylcarbamate
CID 130066
(7-Methyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinolin-9-ylmethyl)-carbamic acid benzyl ester
CID 22857296
((6aR,9S,10aR)-3-tert-Butyl-7-methyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinolin-9-ylmethyl)-carbamic acid benzyl ester
CID 44269148
[3-(2-acetamidoethyl)-1-(1H-indol-5-yl)-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl] carbamate
CID 71078245
7H-pyrido[4,3-c]carbazol-6-ylmethyl N-methylcarbamate
CID 364733
1-Demethylmetergoline
CID 182222
benzyl 4-[5-(4-fluorophenyl)-4-quinolin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate
CID 19065048
[3-amino-5-[(3,4-dimethylacridin-9-yl)amino]phenyl]methyl N-(3,5-difluorophenyl)carbamate
CID 22927137
[3-amino-5-[(2,3-dimethylacridin-9-yl)amino]phenyl]methyl N-(3,5-difluorophenyl)carbamate
CID 22927145
tert-butyl 4-phenyl-4-(((6-(trifluoromethyl)-1H-indol-4-yl)methoxy)methyl)piperidine-1-carboxylate
CID 57546043
[Amino-[4-(5-naphthalen-2-yl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl] 2,2,2-trifluoroacetate
CID 67001372

Frequently Asked Questions

What is the IUPAC name of [3-[(3,4-dimethylacridin-9-yl)amino]-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-difluorophenyl)carbamate?
The IUPAC name of [3-[(3,4-dimethylacridin-9-yl)amino]-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-difluorophenyl)carbamate (CID 91531274) is [3-[(3,4-dimethylacridin-9-yl)amino]-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-difluorophenyl)carbamate.
What is the SMILES notation for [3-[(3,4-dimethylacridin-9-yl)amino]-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-difluorophenyl)carbamate?
The canonical SMILES for [3-[(3,4-dimethylacridin-9-yl)amino]-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-difluorophenyl)carbamate is Cc1ccc2c(Nc3cc(COC(=O)Nc4cc(F)cc(F)c4)cc(-c4ccc[nH]4)c3)c3ccccc3nc2c1C.
What is the InChIKey of [3-[(3,4-dimethylacridin-9-yl)amino]-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-difluorophenyl)carbamate?
The InChIKey is UTZIBYRGKJAOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F2N4O2/c1-19-9-10-28-31(20(19)2)39-30-7-4-3-6-27(30)32(28)37-25-13-21(12-22(14-25)29-8-5-11-36-29)18-41-33(40)38-26-16-23(34)15-24(35)17-26/h3-17,36H,18H2,1-2H3,(H,37,39)(H,38,40).
What are the key properties of [3-[(3,4-dimethylacridin-9-yl)amino]-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-difluorophenyl)carbamate?
[3-[(3,4-dimethylacridin-9-yl)amino]-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-difluorophenyl)carbamate has a molecular weight of 548.59 g/mol, XLogP of 8.77, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3,4-dimethylacridin-9-yl)amino]-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-difluorophenyl)carbamate is sourced from PubChem (CID 91531274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).