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

C43H53N9O4 — CID 54245006

IUPACN-[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
SMILESCN(C)CCN(C=O)c1ccc(NCCCN(C)CCCNc2ccc(N(C=O)CCN(C)C)c3[nH]c4ccccc4c(=O)c23)c2c(=O)c3ccccc3[nH]c12
InChIInChI=1S/C43H53N9O4/c1-48(2)24-26-51(28-53)36-18-16-34(38-40(36)46-32-14-8-6-12-30(32)42(38)55)44-20-10-22-50(5)23-11-21-45-35-17-19-37(52(29-54)27-25-49(3)4)41-39(35)43(56)31-13-7-9-15-33(31)47-41/h6-9,12-19,28-29,44-45H,10-11,20-27H2,1-5H3,(H,46,55)(H,47,56)
InChIKeyQSQCBHPQIRXUDL-UHFFFAOYSA-N
MW759.96 g/mol
LogP4.96
Rot. Bonds20

About 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

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 (PubChem CID 54245006) has the molecular formula C43H53N9O4 and a molecular weight of 759.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID54245006
Molecular FormulaC43H53N9O4
Molecular Weight759.96 g/mol
Exact Mass759.42
IUPAC NameN-[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
SMILESCN(C)CCN(C=O)c1ccc(NCCCN(C)CCCNc2ccc(N(C=O)CCN(C)C)c3[nH]c4ccccc4c(=O)c23)c2c(=O)c3ccccc3[nH]c12
InChIInChI=1S/C43H53N9O4/c1-48(2)24-26-51(28-53)36-18-16-34(38-40(36)46-32-14-8-6-12-30(32)42(38)55)44-20-10-22-50(5)23-11-21-45-35-17-19-37(52(29-54)27-25-49(3)4)41-39(35)43(56)31-13-7-9-15-33(31)47-41/h6-9,12-19,28-29,44-45H,10-11,20-27H2,1-5H3,(H,46,55)(H,47,56)
InChIKeyQSQCBHPQIRXUDL-UHFFFAOYSA-N
XLogP4.96
TPSA140.12 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500759.96
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
4-[2-(diethylamino)ethylamino]-2,9-dihydropyrido[3,4-b]indol-1-one
CID 169316038
7-[3-[benzyl(methyl)amino]propylamino]-3-tert-butyl-14H-naphtho[3,2-a]phenoxazine-8,13-dione
CID 5195927
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-[[1-[2-(dimethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]-N-methylformamide
CID 22915330
N-[3-(dimethylamino)propyl]-2-oxo-1H-quinoline-4-carboxamide
CID 110694434
1-[2-[(4-methyl-1-nitroacridin-9-yl)amino]ethylamino]-4-nitro-10H-acridin-9-one
CID 162669334
15-[3-(dimethylamino)propyl]-10-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-8,14,16-trione
CID 11994296
15-[2-(dimethylamino)ethyl]-10-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-8,14,16-trione;dihydrochloride
CID 11994159
ethyl 4-[2-(dimethylamino)ethylamino]-2-oxo-1H-quinoline-3-carboxylate
CID 913126
2-[2-(dimethylamino)ethyl]-3,11-dihydropyrrolo[3,4-c]acridine-1,6-dione
CID 10615759
N',N'-dimethyl-N-(2-methylphenyl)propane-1,3-diamine
CID 3021697

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)CCN(C=O)c1ccc(NCCCN(C)CCCNc2ccc(N(C=O)CCN(C)C)c3[nH]c4ccccc4c(=O)c23)c2c(=O)c3ccccc3[nH]c12.
What is the InChIKey of 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?
The InChIKey is QSQCBHPQIRXUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53N9O4/c1-48(2)24-26-51(28-53)36-18-16-34(38-40(36)46-32-14-8-6-12-30(32)42(38)55)44-20-10-22-50(5)23-11-21-45-35-17-19-37(52(29-54)27-25-49(3)4)41-39(35)43(56)31-13-7-9-15-33(31)47-41/h6-9,12-19,28-29,44-45H,10-11,20-27H2,1-5H3,(H,46,55)(H,47,56).
What are the key properties of 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?
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 has a molecular weight of 759.96 g/mol, XLogP of 4.96, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54245006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).