N-[2-(dimethylamino)ethyl]-1-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-7-methoxy-9-oxo-10H-acridine-4-carboxamide;hydrochloride

C38H43ClN6O5 — CID 45263861

IUPACN-[2-(dimethylamino)ethyl]-1-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-7-methoxy-9-oxo-10H-acridine-4-carboxamide;hydrochloride
SMILESCOc1ccc2[nH]c3c(C(=O)NCCN(C)C)ccc(NCCCN(C)CCCN4C(=O)c5cccc6cccc(c56)C4=O)c3c(=O)c2c1.Cl
InChIInChI=1S/C38H42N6O5.ClH/c1-42(2)22-18-40-36(46)28-14-16-31(33-34(28)41-30-15-13-25(49-4)23-29(30)35(33)45)39-17-7-19-43(3)20-8-21-44-37(47)26-11-5-9-24-10-6-12-27(32(24)26)38(44)48;/h5-6,9-16,23,39H,7-8,17-22H2,1-4H3,(H,40,46)(H,41,45);1H
InChIKeyAZSYVYSSSDHOMV-UHFFFAOYSA-N
MW699.25 g/mol
LogP4.98
Rot. Bonds14

About N-[2-(dimethylamino)ethyl]-1-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-7-methoxy-9-oxo-10H-acridine-4-carboxamide;hydrochloride

N-[2-(dimethylamino)ethyl]-1-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-7-methoxy-9-oxo-10H-acridine-4-carboxamide;hydrochloride (PubChem CID 45263861) has the molecular formula C38H43ClN6O5 and a molecular weight of 699.25 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-1-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-7-methoxy-9-oxo-10H-acridine-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-1-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-7-methoxy-9-oxo-10H-acridine-4-carboxamide;hydrochloride
PubChem CID45263861
Molecular FormulaC38H43ClN6O5
Molecular Weight699.25 g/mol
Exact Mass698.30
IUPAC NameN-[2-(dimethylamino)ethyl]-1-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-7-methoxy-9-oxo-10H-acridine-4-carboxamide;hydrochloride
SMILESCOc1ccc2[nH]c3c(C(=O)NCCN(C)C)ccc(NCCCN(C)CCCN4C(=O)c5cccc6cccc(c56)C4=O)c3c(=O)c2c1.Cl
InChIInChI=1S/C38H42N6O5.ClH/c1-42(2)22-18-40-36(46)28-14-16-31(33-34(28)41-30-15-13-25(49-4)23-29(30)35(33)45)39-17-7-19-43(3)20-8-21-44-37(47)26-11-5-9-24-10-6-12-27(32(24)26)38(44)48;/h5-6,9-16,23,39H,7-8,17-22H2,1-4H3,(H,40,46)(H,41,45);1H
InChIKeyAZSYVYSSSDHOMV-UHFFFAOYSA-N
XLogP4.98
TPSA127.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.25
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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 N-[2-(dimethylamino)ethyl]-1-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-7-methoxy-9-oxo-10H-acridine-4-carboxamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-1-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-7-methoxy-9-oxo-10H-acridine-4-carboxamide;hydrochloride (CID 45263861) is N-[2-(dimethylamino)ethyl]-1-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-7-methoxy-9-oxo-10H-acridine-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-1-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-7-methoxy-9-oxo-10H-acridine-4-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-1-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-7-methoxy-9-oxo-10H-acridine-4-carboxamide;hydrochloride is COc1ccc2[nH]c3c(C(=O)NCCN(C)C)ccc(NCCCN(C)CCCN4C(=O)c5cccc6cccc(c56)C4=O)c3c(=O)c2c1.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-1-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-7-methoxy-9-oxo-10H-acridine-4-carboxamide;hydrochloride?
The InChIKey is AZSYVYSSSDHOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N6O5.ClH/c1-42(2)22-18-40-36(46)28-14-16-31(33-34(28)41-30-15-13-25(49-4)23-29(30)35(33)45)39-17-7-19-43(3)20-8-21-44-37(47)26-11-5-9-24-10-6-12-27(32(24)26)38(44)48;/h5-6,9-16,23,39H,7-8,17-22H2,1-4H3,(H,40,46)(H,41,45);1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-1-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-7-methoxy-9-oxo-10H-acridine-4-carboxamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-1-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-7-methoxy-9-oxo-10H-acridine-4-carboxamide;hydrochloride has a molecular weight of 699.25 g/mol, XLogP of 4.98, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-1-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-7-methoxy-9-oxo-10H-acridine-4-carboxamide;hydrochloride is sourced from PubChem (CID 45263861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).