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

C38H43N7O6 — CID 11966910

IUPAC[3-(acridin-9-ylamino)-5-(ethoxycarbonylamino)phenyl]methyl 5-[[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-5-oxopentanoate
SMILESCCOC(=O)Nc1cc(COC(=O)CCCC(=O)Nc2cc(C(=O)NCCN(C)C)n(C)c2)cc(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C38H43N7O6/c1-5-50-38(49)42-27-20-25(19-26(21-27)41-36-29-11-6-8-13-31(29)43-32-14-9-7-12-30(32)36)24-51-35(47)16-10-15-34(46)40-28-22-33(45(4)23-28)37(48)39-17-18-44(2)3/h6-9,11-14,19-23H,5,10,15-18,24H2,1-4H3,(H,39,48)(H,40,46)(H,41,43)(H,42,49)
InChIKeyRKOGPJXKLZYXNA-UHFFFAOYSA-N
MW693.81 g/mol
LogP6.18
Rot. Bonds15

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

[3-(acridin-9-ylamino)-5-(ethoxycarbonylamino)phenyl]methyl 5-[[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-5-oxopentanoate (PubChem CID 11966910) has the molecular formula C38H43N7O6 and a molecular weight of 693.81 g/mol. Its IUPAC name is [3-(acridin-9-ylamino)-5-(ethoxycarbonylamino)phenyl]methyl 5-[[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-5-oxopentanoate.

Molecular Properties

Compound Name[3-(acridin-9-ylamino)-5-(ethoxycarbonylamino)phenyl]methyl 5-[[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-5-oxopentanoate
PubChem CID11966910
Molecular FormulaC38H43N7O6
Molecular Weight693.81 g/mol
Exact Mass693.33
IUPAC Name[3-(acridin-9-ylamino)-5-(ethoxycarbonylamino)phenyl]methyl 5-[[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-5-oxopentanoate
SMILESCCOC(=O)Nc1cc(COC(=O)CCCC(=O)Nc2cc(C(=O)NCCN(C)C)n(C)c2)cc(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C38H43N7O6/c1-5-50-38(49)42-27-20-25(19-26(21-27)41-36-29-11-6-8-13-31(29)43-32-14-9-7-12-30(32)36)24-51-35(47)16-10-15-34(46)40-28-22-33(45(4)23-28)37(48)39-17-18-44(2)3/h6-9,11-14,19-23H,5,10,15-18,24H2,1-4H3,(H,39,48)(H,40,46)(H,41,43)(H,42,49)
InChIKeyRKOGPJXKLZYXNA-UHFFFAOYSA-N
XLogP6.18
TPSA155.92 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.81
LogP ≤ 56.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-5-oxopentanoate?
The IUPAC name of [3-(acridin-9-ylamino)-5-(ethoxycarbonylamino)phenyl]methyl 5-[[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-5-oxopentanoate (CID 11966910) is [3-(acridin-9-ylamino)-5-(ethoxycarbonylamino)phenyl]methyl 5-[[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-5-oxopentanoate.
What is the SMILES notation for [3-(acridin-9-ylamino)-5-(ethoxycarbonylamino)phenyl]methyl 5-[[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-5-oxopentanoate?
The canonical SMILES for [3-(acridin-9-ylamino)-5-(ethoxycarbonylamino)phenyl]methyl 5-[[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-5-oxopentanoate is CCOC(=O)Nc1cc(COC(=O)CCCC(=O)Nc2cc(C(=O)NCCN(C)C)n(C)c2)cc(Nc2c3ccccc3nc3ccccc23)c1.
What is the InChIKey of [3-(acridin-9-ylamino)-5-(ethoxycarbonylamino)phenyl]methyl 5-[[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-5-oxopentanoate?
The InChIKey is RKOGPJXKLZYXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N7O6/c1-5-50-38(49)42-27-20-25(19-26(21-27)41-36-29-11-6-8-13-31(29)43-32-14-9-7-12-30(32)36)24-51-35(47)16-10-15-34(46)40-28-22-33(45(4)23-28)37(48)39-17-18-44(2)3/h6-9,11-14,19-23H,5,10,15-18,24H2,1-4H3,(H,39,48)(H,40,46)(H,41,43)(H,42,49).
What are the key properties of [3-(acridin-9-ylamino)-5-(ethoxycarbonylamino)phenyl]methyl 5-[[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-5-oxopentanoate?
[3-(acridin-9-ylamino)-5-(ethoxycarbonylamino)phenyl]methyl 5-[[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-5-oxopentanoate has a molecular weight of 693.81 g/mol, XLogP of 6.18, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(acridin-9-ylamino)-5-(ethoxycarbonylamino)phenyl]methyl 5-[[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 11966910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).