N-[2-(dimethylamino)ethyl]-1-[3-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]-7-methoxy-9-oxo-10H-acridin-1-yl]amino]propyl-methylamino]propylamino]-7-methoxy-9-oxo-10H-acridine-4-carboxamide

C45H57N9O6 — CID 10919917

IUPACN-[2-(dimethylamino)ethyl]-1-[3-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]-7-methoxy-9-oxo-10H-acridin-1-yl]amino]propyl-methylamino]propylamino]-7-methoxy-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1ccc2[nH]c3c(C(=O)NCCN(C)C)ccc(NCCCN(C)CCCNc4ccc(C(=O)NCCN(C)C)c5[nH]c6ccc(OC)cc6c(=O)c45)c3c(=O)c2c1
InChIInChI=1S/C45H57N9O6/c1-52(2)24-20-48-44(57)30-12-16-36(38-40(30)50-34-14-10-28(59-6)26-32(34)42(38)55)46-18-8-22-54(5)23-9-19-47-37-17-13-31(45(58)49-21-25-53(3)4)41-39(37)43(56)33-27-29(60-7)11-15-35(33)51-41/h10-17,26-27,46-47H,8-9,18-25H2,1-7H3,(H,48,57)(H,49,58)(H,50,55)(H,51,56)
InChIKeyWVMPDWSXRLEHOW-UHFFFAOYSA-N
MW820.01 g/mol
LogP4.51
Rot. Bonds20

About N-[2-(dimethylamino)ethyl]-1-[3-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]-7-methoxy-9-oxo-10H-acridin-1-yl]amino]propyl-methylamino]propylamino]-7-methoxy-9-oxo-10H-acridine-4-carboxamide

N-[2-(dimethylamino)ethyl]-1-[3-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]-7-methoxy-9-oxo-10H-acridin-1-yl]amino]propyl-methylamino]propylamino]-7-methoxy-9-oxo-10H-acridine-4-carboxamide (PubChem CID 10919917) has the molecular formula C45H57N9O6 and a molecular weight of 820.01 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-1-[3-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]-7-methoxy-9-oxo-10H-acridin-1-yl]amino]propyl-methylamino]propylamino]-7-methoxy-9-oxo-10H-acridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-1-[3-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]-7-methoxy-9-oxo-10H-acridin-1-yl]amino]propyl-methylamino]propylamino]-7-methoxy-9-oxo-10H-acridine-4-carboxamide
PubChem CID10919917
Molecular FormulaC45H57N9O6
Molecular Weight820.01 g/mol
Exact Mass819.44
IUPAC NameN-[2-(dimethylamino)ethyl]-1-[3-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]-7-methoxy-9-oxo-10H-acridin-1-yl]amino]propyl-methylamino]propylamino]-7-methoxy-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1ccc2[nH]c3c(C(=O)NCCN(C)C)ccc(NCCCN(C)CCCNc4ccc(C(=O)NCCN(C)C)c5[nH]c6ccc(OC)cc6c(=O)c45)c3c(=O)c2c1
InChIInChI=1S/C45H57N9O6/c1-52(2)24-20-48-44(57)30-12-16-36(38-40(30)50-34-14-10-28(59-6)26-32(34)42(38)55)46-18-8-22-54(5)23-9-19-47-37-17-13-31(45(58)49-21-25-53(3)4)41-39(37)43(56)33-27-29(60-7)11-15-35(33)51-41/h10-17,26-27,46-47H,8-9,18-25H2,1-7H3,(H,48,57)(H,49,58)(H,50,55)(H,51,56)
InChIKeyWVMPDWSXRLEHOW-UHFFFAOYSA-N
XLogP4.51
TPSA176.16 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.01
LogP ≤ 54.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-1-[3-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]-7-methoxy-9-oxo-10H-acridin-1-yl]amino]propyl-methylamino]propylamino]-7-methoxy-9-oxo-10H-acridine-4-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-1-[3-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]-7-methoxy-9-oxo-10H-acridin-1-yl]amino]propyl-methylamino]propylamino]-7-methoxy-9-oxo-10H-acridine-4-carboxamide (CID 10919917) is N-[2-(dimethylamino)ethyl]-1-[3-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]-7-methoxy-9-oxo-10H-acridin-1-yl]amino]propyl-methylamino]propylamino]-7-methoxy-9-oxo-10H-acridine-4-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-1-[3-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]-7-methoxy-9-oxo-10H-acridin-1-yl]amino]propyl-methylamino]propylamino]-7-methoxy-9-oxo-10H-acridine-4-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-1-[3-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]-7-methoxy-9-oxo-10H-acridin-1-yl]amino]propyl-methylamino]propylamino]-7-methoxy-9-oxo-10H-acridine-4-carboxamide is COc1ccc2[nH]c3c(C(=O)NCCN(C)C)ccc(NCCCN(C)CCCNc4ccc(C(=O)NCCN(C)C)c5[nH]c6ccc(OC)cc6c(=O)c45)c3c(=O)c2c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-1-[3-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]-7-methoxy-9-oxo-10H-acridin-1-yl]amino]propyl-methylamino]propylamino]-7-methoxy-9-oxo-10H-acridine-4-carboxamide?
The InChIKey is WVMPDWSXRLEHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H57N9O6/c1-52(2)24-20-48-44(57)30-12-16-36(38-40(30)50-34-14-10-28(59-6)26-32(34)42(38)55)46-18-8-22-54(5)23-9-19-47-37-17-13-31(45(58)49-21-25-53(3)4)41-39(37)43(56)33-27-29(60-7)11-15-35(33)51-41/h10-17,26-27,46-47H,8-9,18-25H2,1-7H3,(H,48,57)(H,49,58)(H,50,55)(H,51,56).
What are the key properties of N-[2-(dimethylamino)ethyl]-1-[3-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]-7-methoxy-9-oxo-10H-acridin-1-yl]amino]propyl-methylamino]propylamino]-7-methoxy-9-oxo-10H-acridine-4-carboxamide?
N-[2-(dimethylamino)ethyl]-1-[3-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]-7-methoxy-9-oxo-10H-acridin-1-yl]amino]propyl-methylamino]propylamino]-7-methoxy-9-oxo-10H-acridine-4-carboxamide has a molecular weight of 820.01 g/mol, XLogP of 4.51, 20 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-1-[3-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]-7-methoxy-9-oxo-10H-acridin-1-yl]amino]propyl-methylamino]propylamino]-7-methoxy-9-oxo-10H-acridine-4-carboxamide is sourced from PubChem (CID 10919917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).