[3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,4,5-trimethoxyphenyl)carbamate

C34H30N4O5 — CID 91466885

IUPAC[3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,4,5-trimethoxyphenyl)carbamate
SMILESCOc1cc(NC(=O)OCc2cc(Nc3c4ccccc4nc4ccccc34)cc(-c3ccc[nH]3)c2)cc(OC)c1OC
InChIInChI=1S/C34H30N4O5/c1-40-30-18-24(19-31(41-2)33(30)42-3)37-34(39)43-20-21-15-22(27-13-8-14-35-27)17-23(16-21)36-32-25-9-4-6-11-28(25)38-29-12-7-5-10-26(29)32/h4-19,35H,20H2,1-3H3,(H,36,38)(H,37,39)
InChIKeyMUZXIWOXZHUYDT-UHFFFAOYSA-N
MW574.64 g/mol
LogP7.90
Rot. Bonds9

About [3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,4,5-trimethoxyphenyl)carbamate

[3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,4,5-trimethoxyphenyl)carbamate (PubChem CID 91466885) has the molecular formula C34H30N4O5 and a molecular weight of 574.64 g/mol. Its IUPAC name is [3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,4,5-trimethoxyphenyl)carbamate.

Molecular Properties

Compound Name[3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,4,5-trimethoxyphenyl)carbamate
PubChem CID91466885
Molecular FormulaC34H30N4O5
Molecular Weight574.64 g/mol
Exact Mass574.22
IUPAC Name[3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,4,5-trimethoxyphenyl)carbamate
SMILESCOc1cc(NC(=O)OCc2cc(Nc3c4ccccc4nc4ccccc34)cc(-c3ccc[nH]3)c2)cc(OC)c1OC
InChIInChI=1S/C34H30N4O5/c1-40-30-18-24(19-31(41-2)33(30)42-3)37-34(39)43-20-21-15-22(27-13-8-14-35-27)17-23(16-21)36-32-25-9-4-6-11-28(25)38-29-12-7-5-10-26(29)32/h4-19,35H,20H2,1-3H3,(H,36,38)(H,37,39)
InChIKeyMUZXIWOXZHUYDT-UHFFFAOYSA-N
XLogP7.90
TPSA106.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.64
LogP ≤ 57.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

[3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-dichlorophenyl)carbamate
CID 90706104
[3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(2-chlorophenyl)carbamate
CID 91126621
[3-(acridin-9-ylamino)-5-aminophenyl]methyl N-methylcarbamate
CID 10248698
[3-(acridin-9-ylamino)-5-(propanoylamino)phenyl]methyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate
CID 87747510
[3-amino-5-[(3,4-dimethylacridin-9-yl)amino]phenyl]methyl N-(3,5-difluorophenyl)carbamate
CID 22927137
[3-[(3-methoxyacridin-9-yl)amino]phenyl]methyl N-methylcarbamate
CID 19749110
N'-acridin-9-yl-3,4,5-trimethoxybenzohydrazide
CID 3138565
4-[3-(acridin-9-ylamino)-5-(3-carboxypropanoyloxymethyl)anilino]-4-oxobutanoic acid
CID 10414142
[4-[[2-(methoxymethyl)acridin-9-yl]amino]phenyl]methyl N-methylcarbamate
CID 54470782
N-[3-(acridin-9-ylamino)-5-hydroxyphenyl]acetamide
CID 18962360
2-hydroxyethyl N-(3,4,5-trimethoxyphenyl)carbamate
CID 79346258
N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2-aminopropanamide
CID 11315175

Frequently Asked Questions

What is the IUPAC name of [3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,4,5-trimethoxyphenyl)carbamate?
The IUPAC name of [3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,4,5-trimethoxyphenyl)carbamate (CID 91466885) is [3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,4,5-trimethoxyphenyl)carbamate.
What is the SMILES notation for [3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,4,5-trimethoxyphenyl)carbamate?
The canonical SMILES for [3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,4,5-trimethoxyphenyl)carbamate is COc1cc(NC(=O)OCc2cc(Nc3c4ccccc4nc4ccccc34)cc(-c3ccc[nH]3)c2)cc(OC)c1OC.
What is the InChIKey of [3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,4,5-trimethoxyphenyl)carbamate?
The InChIKey is MUZXIWOXZHUYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O5/c1-40-30-18-24(19-31(41-2)33(30)42-3)37-34(39)43-20-21-15-22(27-13-8-14-35-27)17-23(16-21)36-32-25-9-4-6-11-28(25)38-29-12-7-5-10-26(29)32/h4-19,35H,20H2,1-3H3,(H,36,38)(H,37,39).
What are the key properties of [3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,4,5-trimethoxyphenyl)carbamate?
[3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,4,5-trimethoxyphenyl)carbamate has a molecular weight of 574.64 g/mol, XLogP of 7.90, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,4,5-trimethoxyphenyl)carbamate is sourced from PubChem (CID 91466885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).