1-[bis(pyridin-2-ylmethyl)amino]-N-[2-(dimethylamino)ethyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide

C31H32N6O3 — CID 118730892

IUPAC1-[bis(pyridin-2-ylmethyl)amino]-N-[2-(dimethylamino)ethyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1cccc2c(=O)c3c(N(Cc4ccccn4)Cc4ccccn4)ccc(C(=O)NCCN(C)C)c3[nH]c12
InChIInChI=1S/C31H32N6O3/c1-36(2)18-17-34-31(39)24-13-14-25(27-29(24)35-28-23(30(27)38)11-8-12-26(28)40-3)37(19-21-9-4-6-15-32-21)20-22-10-5-7-16-33-22/h4-16H,17-20H2,1-3H3,(H,34,39)(H,35,38)
InChIKeyUQTXHBZYCHGAFT-UHFFFAOYSA-N
MW536.64 g/mol
LogP3.98
Rot. Bonds10

About 1-[bis(pyridin-2-ylmethyl)amino]-N-[2-(dimethylamino)ethyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide

1-[bis(pyridin-2-ylmethyl)amino]-N-[2-(dimethylamino)ethyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide (PubChem CID 118730892) has the molecular formula C31H32N6O3 and a molecular weight of 536.64 g/mol. Its IUPAC name is 1-[bis(pyridin-2-ylmethyl)amino]-N-[2-(dimethylamino)ethyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide.

Molecular Properties

Compound Name1-[bis(pyridin-2-ylmethyl)amino]-N-[2-(dimethylamino)ethyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide
PubChem CID118730892
Molecular FormulaC31H32N6O3
Molecular Weight536.64 g/mol
Exact Mass536.25
IUPAC Name1-[bis(pyridin-2-ylmethyl)amino]-N-[2-(dimethylamino)ethyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1cccc2c(=O)c3c(N(Cc4ccccn4)Cc4ccccn4)ccc(C(=O)NCCN(C)C)c3[nH]c12
InChIInChI=1S/C31H32N6O3/c1-36(2)18-17-34-31(39)24-13-14-25(27-29(24)35-28-23(30(27)38)11-8-12-26(28)40-3)37(19-21-9-4-6-15-32-21)20-22-10-5-7-16-33-22/h4-16H,17-20H2,1-3H3,(H,34,39)(H,35,38)
InChIKeyUQTXHBZYCHGAFT-UHFFFAOYSA-N
XLogP3.98
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.64
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[bis(pyridin-2-ylmethyl)amino]-N-[2-(dimethylamino)ethyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide with MolForge

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Related Compounds

1-[bis(pyridin-2-ylmethyl)amino]-N-(2-methoxyethyl)-5-methyl-9-oxo-10H-acridine-4-carboxamide
CID 118730891
N-(2-methoxyethyl)-5-methyl-9-oxo-1-(pyridin-2-ylmethylamino)-10H-acridine-4-carboxamide
CID 118730875
7-[(1-chloro-5-methoxy-9-oxo-10H-acridine-4-carbonyl)amino]heptanoic acid
CID 175384877
methyl 6-[(1-chloro-5-methoxy-9-oxo-10H-acridine-4-carbonyl)amino]hexanoate
CID 175384871
N-[3-(dimethylamino)propyl]-8-methoxy-4-oxo-1H-quinoline-3-carboxamide
CID 91641164
N-[2-(dimethylamino)ethyl]-5-methyl-9-oxo-1-(pyridin-4-ylmethylamino)-10H-acridine-4-carboxamide
CID 118730871
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
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-(4-chloro-2-pyridinyl)-5-methoxy-9-oxo-10H-acridine-4-carboxamide
CID 46202553
4-amino-N-[2-(dimethylamino)ethyl]naphthalene-1-carboxamide
CID 164662948
7-methoxy-N-(pyridin-2-ylmethyl)-1H-indole-2-carboxamide
CID 110851880
3-[(2,3-dimethoxyphenyl)methyl]-1-methyl-1-(pyridin-2-ylmethyl)urea
CID 86841971

Frequently Asked Questions

What is the IUPAC name of 1-[bis(pyridin-2-ylmethyl)amino]-N-[2-(dimethylamino)ethyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide?
The IUPAC name of 1-[bis(pyridin-2-ylmethyl)amino]-N-[2-(dimethylamino)ethyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide (CID 118730892) is 1-[bis(pyridin-2-ylmethyl)amino]-N-[2-(dimethylamino)ethyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide.
What is the SMILES notation for 1-[bis(pyridin-2-ylmethyl)amino]-N-[2-(dimethylamino)ethyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide?
The canonical SMILES for 1-[bis(pyridin-2-ylmethyl)amino]-N-[2-(dimethylamino)ethyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide is COc1cccc2c(=O)c3c(N(Cc4ccccn4)Cc4ccccn4)ccc(C(=O)NCCN(C)C)c3[nH]c12.
What is the InChIKey of 1-[bis(pyridin-2-ylmethyl)amino]-N-[2-(dimethylamino)ethyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide?
The InChIKey is UQTXHBZYCHGAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O3/c1-36(2)18-17-34-31(39)24-13-14-25(27-29(24)35-28-23(30(27)38)11-8-12-26(28)40-3)37(19-21-9-4-6-15-32-21)20-22-10-5-7-16-33-22/h4-16H,17-20H2,1-3H3,(H,34,39)(H,35,38).
What are the key properties of 1-[bis(pyridin-2-ylmethyl)amino]-N-[2-(dimethylamino)ethyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide?
1-[bis(pyridin-2-ylmethyl)amino]-N-[2-(dimethylamino)ethyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide has a molecular weight of 536.64 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(pyridin-2-ylmethyl)amino]-N-[2-(dimethylamino)ethyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide is sourced from PubChem (CID 118730892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).