5-amino-N-[4-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide

C34H36N4O4 — CID 10030800

IUPAC5-amino-N-[4-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1ccc(CN(C)CCCCc2ccc(NC(=O)c3cccc4c(=O)c5cccc(N)c5[nH]c34)cc2)cc1OC
InChIInChI=1S/C34H36N4O4/c1-38(21-23-15-18-29(41-2)30(20-23)42-3)19-5-4-8-22-13-16-24(17-14-22)36-34(40)27-11-6-9-25-31(27)37-32-26(33(25)39)10-7-12-28(32)35/h6-7,9-18,20H,4-5,8,19,21,35H2,1-3H3,(H,36,40)(H,37,39)
InChIKeyJSNGMAOUHVFCBO-UHFFFAOYSA-N
MW564.69 g/mol
LogP5.99
Rot. Bonds11

About 5-amino-N-[4-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide

5-amino-N-[4-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide (PubChem CID 10030800) has the molecular formula C34H36N4O4 and a molecular weight of 564.69 g/mol. Its IUPAC name is 5-amino-N-[4-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[4-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide
PubChem CID10030800
Molecular FormulaC34H36N4O4
Molecular Weight564.69 g/mol
Exact Mass564.27
IUPAC Name5-amino-N-[4-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1ccc(CN(C)CCCCc2ccc(NC(=O)c3cccc4c(=O)c5cccc(N)c5[nH]c34)cc2)cc1OC
InChIInChI=1S/C34H36N4O4/c1-38(21-23-15-18-29(41-2)30(20-23)42-3)19-5-4-8-22-13-16-24(17-14-22)36-34(40)27-11-6-9-25-31(27)37-32-26(33(25)39)10-7-12-28(32)35/h6-7,9-18,20H,4-5,8,19,21,35H2,1-3H3,(H,36,40)(H,37,39)
InChIKeyJSNGMAOUHVFCBO-UHFFFAOYSA-N
XLogP5.99
TPSA109.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 5-amino-N-[4-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The IUPAC name of 5-amino-N-[4-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide (CID 10030800) is 5-amino-N-[4-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide.
What is the SMILES notation for 5-amino-N-[4-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The canonical SMILES for 5-amino-N-[4-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide is COc1ccc(CN(C)CCCCc2ccc(NC(=O)c3cccc4c(=O)c5cccc(N)c5[nH]c34)cc2)cc1OC.
What is the InChIKey of 5-amino-N-[4-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The InChIKey is JSNGMAOUHVFCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O4/c1-38(21-23-15-18-29(41-2)30(20-23)42-3)19-5-4-8-22-13-16-24(17-14-22)36-34(40)27-11-6-9-25-31(27)37-32-26(33(25)39)10-7-12-28(32)35/h6-7,9-18,20H,4-5,8,19,21,35H2,1-3H3,(H,36,40)(H,37,39).
What are the key properties of 5-amino-N-[4-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide?
5-amino-N-[4-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide has a molecular weight of 564.69 g/mol, XLogP of 5.99, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[4-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide is sourced from PubChem (CID 10030800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).