1-[2-(dimethylamino)ethylamino]-N-[3-[[1-[2-(dimethylamino)ethylamino]-9-oxo-10H-acridine-4-carbonyl]amino]propyl]-9-oxo-10H-acridine-4-carboxamide

C39H44N8O4 — CID 11814469

IUPAC1-[2-(dimethylamino)ethylamino]-N-[3-[[1-[2-(dimethylamino)ethylamino]-9-oxo-10H-acridine-4-carbonyl]amino]propyl]-9-oxo-10H-acridine-4-carboxamide
SMILESCN(C)CCNc1ccc(C(=O)NCCCNC(=O)c2ccc(NCCN(C)C)c3c(=O)c4ccccc4[nH]c23)c2[nH]c3ccccc3c(=O)c12
InChIInChI=1S/C39H44N8O4/c1-46(2)22-20-40-30-16-14-26(34-32(30)36(48)24-10-5-7-12-28(24)44-34)38(50)42-18-9-19-43-39(51)27-15-17-31(41-21-23-47(3)4)33-35(27)45-29-13-8-6-11-25(29)37(33)49/h5-8,10-17,40-41H,9,18-23H2,1-4H3,(H,42,50)(H,43,51)(H,44,48)(H,45,49)
InChIKeyVKRRAAADEMZBOL-UHFFFAOYSA-N
MW688.83 g/mol
LogP4.17
Rot. Bonds14

About 1-[2-(dimethylamino)ethylamino]-N-[3-[[1-[2-(dimethylamino)ethylamino]-9-oxo-10H-acridine-4-carbonyl]amino]propyl]-9-oxo-10H-acridine-4-carboxamide

1-[2-(dimethylamino)ethylamino]-N-[3-[[1-[2-(dimethylamino)ethylamino]-9-oxo-10H-acridine-4-carbonyl]amino]propyl]-9-oxo-10H-acridine-4-carboxamide (PubChem CID 11814469) has the molecular formula C39H44N8O4 and a molecular weight of 688.83 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethylamino]-N-[3-[[1-[2-(dimethylamino)ethylamino]-9-oxo-10H-acridine-4-carbonyl]amino]propyl]-9-oxo-10H-acridine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethylamino]-N-[3-[[1-[2-(dimethylamino)ethylamino]-9-oxo-10H-acridine-4-carbonyl]amino]propyl]-9-oxo-10H-acridine-4-carboxamide
PubChem CID11814469
Molecular FormulaC39H44N8O4
Molecular Weight688.83 g/mol
Exact Mass688.35
IUPAC Name1-[2-(dimethylamino)ethylamino]-N-[3-[[1-[2-(dimethylamino)ethylamino]-9-oxo-10H-acridine-4-carbonyl]amino]propyl]-9-oxo-10H-acridine-4-carboxamide
SMILESCN(C)CCNc1ccc(C(=O)NCCCNC(=O)c2ccc(NCCN(C)C)c3c(=O)c4ccccc4[nH]c23)c2[nH]c3ccccc3c(=O)c12
InChIInChI=1S/C39H44N8O4/c1-46(2)22-20-40-30-16-14-26(34-32(30)36(48)24-10-5-7-12-28(24)44-34)38(50)42-18-9-19-43-39(51)27-15-17-31(41-21-23-47(3)4)33-35(27)45-29-13-8-6-11-25(29)37(33)49/h5-8,10-17,40-41H,9,18-23H2,1-4H3,(H,42,50)(H,43,51)(H,44,48)(H,45,49)
InChIKeyVKRRAAADEMZBOL-UHFFFAOYSA-N
XLogP4.17
TPSA154.46 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.83
LogP ≤ 54.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-chloro-N-[2-[2-[2-[(1-chloro-9-oxo-10H-acridine-4-carbonyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl]-9-oxo-10H-acridine-4-carboxamide
CID 11125305
N-[2-(dimethylamino)ethyl]-5-methyl-9-oxo-1-(pyridin-4-ylmethylamino)-10H-acridine-4-carboxamide
CID 118730871
N-[3-(dimethylamino)propyl]-2-oxo-1H-quinoline-4-carboxamide
CID 110694434
N-[2-(dimethylamino)ethyl]-N-[1-[3-[3-[[4-[2-(dimethylamino)ethyl-formylamino]-9-oxo-10H-acridin-1-yl]amino]propyl-methylamino]propylamino]-9-oxo-10H-acridin-4-yl]formamide
CID 54245006
N-[3-(dimethylamino)propyl]-2-oxo-1,3-dihydrobenzimidazole-4-carboxamide
CID 110701163
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N-[2-(dimethylamino)ethyl]-1-[2-[2-[[2-[2-(dimethylamino)ethylcarbamoyl]-7-methoxy-9-oxo-10H-acridin-1-yl]amino]ethyl-methylamino]ethylamino]-7-methoxy-9-oxo-10H-acridine-2-carboxamide
CID 139892437
N-[2-(dimethylamino)ethyl]-1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxamide
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N-[3-(dimethylamino)propyl]-8-methoxy-4-oxo-1H-quinoline-3-carboxamide
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N-(2-methoxyethyl)-5-methyl-9-oxo-1-(pyridin-2-ylmethylamino)-10H-acridine-4-carboxamide
CID 118730875

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethylamino]-N-[3-[[1-[2-(dimethylamino)ethylamino]-9-oxo-10H-acridine-4-carbonyl]amino]propyl]-9-oxo-10H-acridine-4-carboxamide?
The IUPAC name of 1-[2-(dimethylamino)ethylamino]-N-[3-[[1-[2-(dimethylamino)ethylamino]-9-oxo-10H-acridine-4-carbonyl]amino]propyl]-9-oxo-10H-acridine-4-carboxamide (CID 11814469) is 1-[2-(dimethylamino)ethylamino]-N-[3-[[1-[2-(dimethylamino)ethylamino]-9-oxo-10H-acridine-4-carbonyl]amino]propyl]-9-oxo-10H-acridine-4-carboxamide.
What is the SMILES notation for 1-[2-(dimethylamino)ethylamino]-N-[3-[[1-[2-(dimethylamino)ethylamino]-9-oxo-10H-acridine-4-carbonyl]amino]propyl]-9-oxo-10H-acridine-4-carboxamide?
The canonical SMILES for 1-[2-(dimethylamino)ethylamino]-N-[3-[[1-[2-(dimethylamino)ethylamino]-9-oxo-10H-acridine-4-carbonyl]amino]propyl]-9-oxo-10H-acridine-4-carboxamide is CN(C)CCNc1ccc(C(=O)NCCCNC(=O)c2ccc(NCCN(C)C)c3c(=O)c4ccccc4[nH]c23)c2[nH]c3ccccc3c(=O)c12.
What is the InChIKey of 1-[2-(dimethylamino)ethylamino]-N-[3-[[1-[2-(dimethylamino)ethylamino]-9-oxo-10H-acridine-4-carbonyl]amino]propyl]-9-oxo-10H-acridine-4-carboxamide?
The InChIKey is VKRRAAADEMZBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N8O4/c1-46(2)22-20-40-30-16-14-26(34-32(30)36(48)24-10-5-7-12-28(24)44-34)38(50)42-18-9-19-43-39(51)27-15-17-31(41-21-23-47(3)4)33-35(27)45-29-13-8-6-11-25(29)37(33)49/h5-8,10-17,40-41H,9,18-23H2,1-4H3,(H,42,50)(H,43,51)(H,44,48)(H,45,49).
What are the key properties of 1-[2-(dimethylamino)ethylamino]-N-[3-[[1-[2-(dimethylamino)ethylamino]-9-oxo-10H-acridine-4-carbonyl]amino]propyl]-9-oxo-10H-acridine-4-carboxamide?
1-[2-(dimethylamino)ethylamino]-N-[3-[[1-[2-(dimethylamino)ethylamino]-9-oxo-10H-acridine-4-carbonyl]amino]propyl]-9-oxo-10H-acridine-4-carboxamide has a molecular weight of 688.83 g/mol, XLogP of 4.17, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethylamino]-N-[3-[[1-[2-(dimethylamino)ethylamino]-9-oxo-10H-acridine-4-carbonyl]amino]propyl]-9-oxo-10H-acridine-4-carboxamide is sourced from PubChem (CID 11814469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).