[3-(acridin-9-ylamino)-5-(ethoxycarbonylamino)phenyl]methyl 5-[[5-[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrol-3-yl]amino]-5-oxopentanoate

C43H48N8O6 — CID 11115385

IUPAC[3-(acridin-9-ylamino)-5-(ethoxycarbonylamino)phenyl]methyl 5-[[5-[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrol-3-yl]amino]-5-oxopentanoate
SMILESCCOC(=O)Nc1cc(COC(=O)CCCC(=O)Nc2cc(-c3cc(C(=O)NCCN(C)C)n(C)c3)n(C)c2)cc(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C43H48N8O6/c1-6-56-43(55)47-31-21-28(20-30(23-31)46-41-33-12-7-9-14-35(33)48-36-15-10-8-13-34(36)41)27-57-40(53)17-11-16-39(52)45-32-24-37(51(5)26-32)29-22-38(50(4)25-29)42(54)44-18-19-49(2)3/h7-10,12-15,20-26H,6,11,16-19,27H2,1-5H3,(H,44,54)(H,45,52)(H,46,48)(H,47,55)
InChIKeyOWZTWDOTEKUJBY-UHFFFAOYSA-N
MW772.91 g/mol
LogP7.19
Rot. Bonds16

About [3-(acridin-9-ylamino)-5-(ethoxycarbonylamino)phenyl]methyl 5-[[5-[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrol-3-yl]amino]-5-oxopentanoate

[3-(acridin-9-ylamino)-5-(ethoxycarbonylamino)phenyl]methyl 5-[[5-[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrol-3-yl]amino]-5-oxopentanoate (PubChem CID 11115385) has the molecular formula C43H48N8O6 and a molecular weight of 772.91 g/mol. Its IUPAC name is [3-(acridin-9-ylamino)-5-(ethoxycarbonylamino)phenyl]methyl 5-[[5-[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrol-3-yl]amino]-5-oxopentanoate.

Molecular Properties

Compound Name[3-(acridin-9-ylamino)-5-(ethoxycarbonylamino)phenyl]methyl 5-[[5-[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrol-3-yl]amino]-5-oxopentanoate
PubChem CID11115385
Molecular FormulaC43H48N8O6
Molecular Weight772.91 g/mol
Exact Mass772.37
IUPAC Name[3-(acridin-9-ylamino)-5-(ethoxycarbonylamino)phenyl]methyl 5-[[5-[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrol-3-yl]amino]-5-oxopentanoate
SMILESCCOC(=O)Nc1cc(COC(=O)CCCC(=O)Nc2cc(-c3cc(C(=O)NCCN(C)C)n(C)c3)n(C)c2)cc(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C43H48N8O6/c1-6-56-43(55)47-31-21-28(20-30(23-31)46-41-33-12-7-9-14-35(33)48-36-15-10-8-13-34(36)41)27-57-40(53)17-11-16-39(52)45-32-24-37(51(5)26-32)29-22-38(50(4)25-29)42(54)44-18-19-49(2)3/h7-10,12-15,20-26H,6,11,16-19,27H2,1-5H3,(H,44,54)(H,45,52)(H,46,48)(H,47,55)
InChIKeyOWZTWDOTEKUJBY-UHFFFAOYSA-N
XLogP7.19
TPSA160.85 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.91
LogP ≤ 57.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of [3-(acridin-9-ylamino)-5-(ethoxycarbonylamino)phenyl]methyl 5-[[5-[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrol-3-yl]amino]-5-oxopentanoate?
The IUPAC name of [3-(acridin-9-ylamino)-5-(ethoxycarbonylamino)phenyl]methyl 5-[[5-[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrol-3-yl]amino]-5-oxopentanoate (CID 11115385) is [3-(acridin-9-ylamino)-5-(ethoxycarbonylamino)phenyl]methyl 5-[[5-[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrol-3-yl]amino]-5-oxopentanoate.
What is the SMILES notation for [3-(acridin-9-ylamino)-5-(ethoxycarbonylamino)phenyl]methyl 5-[[5-[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrol-3-yl]amino]-5-oxopentanoate?
The canonical SMILES for [3-(acridin-9-ylamino)-5-(ethoxycarbonylamino)phenyl]methyl 5-[[5-[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrol-3-yl]amino]-5-oxopentanoate is CCOC(=O)Nc1cc(COC(=O)CCCC(=O)Nc2cc(-c3cc(C(=O)NCCN(C)C)n(C)c3)n(C)c2)cc(Nc2c3ccccc3nc3ccccc23)c1.
What is the InChIKey of [3-(acridin-9-ylamino)-5-(ethoxycarbonylamino)phenyl]methyl 5-[[5-[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrol-3-yl]amino]-5-oxopentanoate?
The InChIKey is OWZTWDOTEKUJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N8O6/c1-6-56-43(55)47-31-21-28(20-30(23-31)46-41-33-12-7-9-14-35(33)48-36-15-10-8-13-34(36)41)27-57-40(53)17-11-16-39(52)45-32-24-37(51(5)26-32)29-22-38(50(4)25-29)42(54)44-18-19-49(2)3/h7-10,12-15,20-26H,6,11,16-19,27H2,1-5H3,(H,44,54)(H,45,52)(H,46,48)(H,47,55).
What are the key properties of [3-(acridin-9-ylamino)-5-(ethoxycarbonylamino)phenyl]methyl 5-[[5-[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrol-3-yl]amino]-5-oxopentanoate?
[3-(acridin-9-ylamino)-5-(ethoxycarbonylamino)phenyl]methyl 5-[[5-[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrol-3-yl]amino]-5-oxopentanoate has a molecular weight of 772.91 g/mol, XLogP of 7.19, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(acridin-9-ylamino)-5-(ethoxycarbonylamino)phenyl]methyl 5-[[5-[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrol-3-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 11115385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).