[3-(acridin-9-ylamino)-5-(ethoxycarbonylamino)phenyl]methyl 4-[[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutanoate

C37H41N7O6 — CID 10349582

IUPAC[3-(acridin-9-ylamino)-5-(ethoxycarbonylamino)phenyl]methyl 4-[[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutanoate
SMILESCCOC(=O)Nc1cc(COC(=O)CCC(=O)Nc2cc(C(=O)NCCN(C)C)n(C)c2)cc(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C37H41N7O6/c1-5-49-37(48)41-26-19-24(18-25(20-26)40-35-28-10-6-8-12-30(28)42-31-13-9-7-11-29(31)35)23-50-34(46)15-14-33(45)39-27-21-32(44(4)22-27)36(47)38-16-17-43(2)3/h6-13,18-22H,5,14-17,23H2,1-4H3,(H,38,47)(H,39,45)(H,40,42)(H,41,48)
InChIKeyVIOCNDJPORCZCG-UHFFFAOYSA-N
MW679.78 g/mol
LogP5.79
Rot. Bonds14

About [3-(acridin-9-ylamino)-5-(ethoxycarbonylamino)phenyl]methyl 4-[[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutanoate

[3-(acridin-9-ylamino)-5-(ethoxycarbonylamino)phenyl]methyl 4-[[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutanoate (PubChem CID 10349582) has the molecular formula C37H41N7O6 and a molecular weight of 679.78 g/mol. Its IUPAC name is [3-(acridin-9-ylamino)-5-(ethoxycarbonylamino)phenyl]methyl 4-[[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name[3-(acridin-9-ylamino)-5-(ethoxycarbonylamino)phenyl]methyl 4-[[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutanoate
PubChem CID10349582
Molecular FormulaC37H41N7O6
Molecular Weight679.78 g/mol
Exact Mass679.31
IUPAC Name[3-(acridin-9-ylamino)-5-(ethoxycarbonylamino)phenyl]methyl 4-[[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutanoate
SMILESCCOC(=O)Nc1cc(COC(=O)CCC(=O)Nc2cc(C(=O)NCCN(C)C)n(C)c2)cc(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C37H41N7O6/c1-5-49-37(48)41-26-19-24(18-25(20-26)40-35-28-10-6-8-12-30(28)42-31-13-9-7-11-29(31)35)23-50-34(46)15-14-33(45)39-27-21-32(44(4)22-27)36(47)38-16-17-43(2)3/h6-13,18-22H,5,14-17,23H2,1-4H3,(H,38,47)(H,39,45)(H,40,42)(H,41,48)
InChIKeyVIOCNDJPORCZCG-UHFFFAOYSA-N
XLogP5.79
TPSA155.92 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.78
LogP ≤ 55.79
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 4-[[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutanoate?
The IUPAC name of [3-(acridin-9-ylamino)-5-(ethoxycarbonylamino)phenyl]methyl 4-[[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutanoate (CID 10349582) is [3-(acridin-9-ylamino)-5-(ethoxycarbonylamino)phenyl]methyl 4-[[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutanoate.
What is the SMILES notation for [3-(acridin-9-ylamino)-5-(ethoxycarbonylamino)phenyl]methyl 4-[[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutanoate?
The canonical SMILES for [3-(acridin-9-ylamino)-5-(ethoxycarbonylamino)phenyl]methyl 4-[[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutanoate is CCOC(=O)Nc1cc(COC(=O)CCC(=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 4-[[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutanoate?
The InChIKey is VIOCNDJPORCZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N7O6/c1-5-49-37(48)41-26-19-24(18-25(20-26)40-35-28-10-6-8-12-30(28)42-31-13-9-7-11-29(31)35)23-50-34(46)15-14-33(45)39-27-21-32(44(4)22-27)36(47)38-16-17-43(2)3/h6-13,18-22H,5,14-17,23H2,1-4H3,(H,38,47)(H,39,45)(H,40,42)(H,41,48).
What are the key properties of [3-(acridin-9-ylamino)-5-(ethoxycarbonylamino)phenyl]methyl 4-[[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutanoate?
[3-(acridin-9-ylamino)-5-(ethoxycarbonylamino)phenyl]methyl 4-[[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutanoate has a molecular weight of 679.78 g/mol, XLogP of 5.79, 14 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 4-[[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 10349582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).