1-[2-(dimethylamino)ethylamino]-N-[3-[3-[[1-[2-(dimethylamino)ethylamino]-7-methoxy-9-oxo-10H-acridine-4-carbonyl]amino]propyl-methylamino]propyl]-7-methoxy-9-oxo-10H-acridine-4-carboxamide

C45H57N9O6 — CID 10876566

IUPAC1-[2-(dimethylamino)ethylamino]-N-[3-[3-[[1-[2-(dimethylamino)ethylamino]-7-methoxy-9-oxo-10H-acridine-4-carbonyl]amino]propyl-methylamino]propyl]-7-methoxy-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1ccc2[nH]c3c(C(=O)NCCCN(C)CCCNC(=O)c4ccc(NCCN(C)C)c5c(=O)c6cc(OC)ccc6[nH]c45)ccc(NCCN(C)C)c3c(=O)c2c1
InChIInChI=1S/C45H57N9O6/c1-52(2)24-20-46-36-16-12-30(40-38(36)42(55)32-26-28(59-6)10-14-34(32)50-40)44(57)48-18-8-22-54(5)23-9-19-49-45(58)31-13-17-37(47-21-25-53(3)4)39-41(31)51-35-15-11-29(60-7)27-33(35)43(39)56/h10-17,26-27,46-47H,8-9,18-25H2,1-7H3,(H,48,57)(H,49,58)(H,50,55)(H,51,56)
InChIKeyQSTMRRXUSWZQNK-UHFFFAOYSA-N
MW820.01 g/mol
LogP4.51
Rot. Bonds20

About 1-[2-(dimethylamino)ethylamino]-N-[3-[3-[[1-[2-(dimethylamino)ethylamino]-7-methoxy-9-oxo-10H-acridine-4-carbonyl]amino]propyl-methylamino]propyl]-7-methoxy-9-oxo-10H-acridine-4-carboxamide

1-[2-(dimethylamino)ethylamino]-N-[3-[3-[[1-[2-(dimethylamino)ethylamino]-7-methoxy-9-oxo-10H-acridine-4-carbonyl]amino]propyl-methylamino]propyl]-7-methoxy-9-oxo-10H-acridine-4-carboxamide (PubChem CID 10876566) has the molecular formula C45H57N9O6 and a molecular weight of 820.01 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethylamino]-N-[3-[3-[[1-[2-(dimethylamino)ethylamino]-7-methoxy-9-oxo-10H-acridine-4-carbonyl]amino]propyl-methylamino]propyl]-7-methoxy-9-oxo-10H-acridine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethylamino]-N-[3-[3-[[1-[2-(dimethylamino)ethylamino]-7-methoxy-9-oxo-10H-acridine-4-carbonyl]amino]propyl-methylamino]propyl]-7-methoxy-9-oxo-10H-acridine-4-carboxamide
PubChem CID10876566
Molecular FormulaC45H57N9O6
Molecular Weight820.01 g/mol
Exact Mass819.44
IUPAC Name1-[2-(dimethylamino)ethylamino]-N-[3-[3-[[1-[2-(dimethylamino)ethylamino]-7-methoxy-9-oxo-10H-acridine-4-carbonyl]amino]propyl-methylamino]propyl]-7-methoxy-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1ccc2[nH]c3c(C(=O)NCCCN(C)CCCNC(=O)c4ccc(NCCN(C)C)c5c(=O)c6cc(OC)ccc6[nH]c45)ccc(NCCN(C)C)c3c(=O)c2c1
InChIInChI=1S/C45H57N9O6/c1-52(2)24-20-46-36-16-12-30(40-38(36)42(55)32-26-28(59-6)10-14-34(32)50-40)44(57)48-18-8-22-54(5)23-9-19-49-45(58)31-13-17-37(47-21-25-53(3)4)39-41(31)51-35-15-11-29(60-7)27-33(35)43(39)56/h10-17,26-27,46-47H,8-9,18-25H2,1-7H3,(H,48,57)(H,49,58)(H,50,55)(H,51,56)
InChIKeyQSTMRRXUSWZQNK-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 1-[2-(dimethylamino)ethylamino]-N-[3-[3-[[1-[2-(dimethylamino)ethylamino]-7-methoxy-9-oxo-10H-acridine-4-carbonyl]amino]propyl-methylamino]propyl]-7-methoxy-9-oxo-10H-acridine-4-carboxamide?
The IUPAC name of 1-[2-(dimethylamino)ethylamino]-N-[3-[3-[[1-[2-(dimethylamino)ethylamino]-7-methoxy-9-oxo-10H-acridine-4-carbonyl]amino]propyl-methylamino]propyl]-7-methoxy-9-oxo-10H-acridine-4-carboxamide (CID 10876566) is 1-[2-(dimethylamino)ethylamino]-N-[3-[3-[[1-[2-(dimethylamino)ethylamino]-7-methoxy-9-oxo-10H-acridine-4-carbonyl]amino]propyl-methylamino]propyl]-7-methoxy-9-oxo-10H-acridine-4-carboxamide.
What is the SMILES notation for 1-[2-(dimethylamino)ethylamino]-N-[3-[3-[[1-[2-(dimethylamino)ethylamino]-7-methoxy-9-oxo-10H-acridine-4-carbonyl]amino]propyl-methylamino]propyl]-7-methoxy-9-oxo-10H-acridine-4-carboxamide?
The canonical SMILES for 1-[2-(dimethylamino)ethylamino]-N-[3-[3-[[1-[2-(dimethylamino)ethylamino]-7-methoxy-9-oxo-10H-acridine-4-carbonyl]amino]propyl-methylamino]propyl]-7-methoxy-9-oxo-10H-acridine-4-carboxamide is COc1ccc2[nH]c3c(C(=O)NCCCN(C)CCCNC(=O)c4ccc(NCCN(C)C)c5c(=O)c6cc(OC)ccc6[nH]c45)ccc(NCCN(C)C)c3c(=O)c2c1.
What is the InChIKey of 1-[2-(dimethylamino)ethylamino]-N-[3-[3-[[1-[2-(dimethylamino)ethylamino]-7-methoxy-9-oxo-10H-acridine-4-carbonyl]amino]propyl-methylamino]propyl]-7-methoxy-9-oxo-10H-acridine-4-carboxamide?
The InChIKey is QSTMRRXUSWZQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H57N9O6/c1-52(2)24-20-46-36-16-12-30(40-38(36)42(55)32-26-28(59-6)10-14-34(32)50-40)44(57)48-18-8-22-54(5)23-9-19-49-45(58)31-13-17-37(47-21-25-53(3)4)39-41(31)51-35-15-11-29(60-7)27-33(35)43(39)56/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 1-[2-(dimethylamino)ethylamino]-N-[3-[3-[[1-[2-(dimethylamino)ethylamino]-7-methoxy-9-oxo-10H-acridine-4-carbonyl]amino]propyl-methylamino]propyl]-7-methoxy-9-oxo-10H-acridine-4-carboxamide?
1-[2-(dimethylamino)ethylamino]-N-[3-[3-[[1-[2-(dimethylamino)ethylamino]-7-methoxy-9-oxo-10H-acridine-4-carbonyl]amino]propyl-methylamino]propyl]-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 1-[2-(dimethylamino)ethylamino]-N-[3-[3-[[1-[2-(dimethylamino)ethylamino]-7-methoxy-9-oxo-10H-acridine-4-carbonyl]amino]propyl-methylamino]propyl]-7-methoxy-9-oxo-10H-acridine-4-carboxamide is sourced from PubChem (CID 10876566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).