N-[4-[(E)-4-[(3,4-dimethoxyphenyl)methyl-methylamino]but-2-enyl]phenyl]-9-oxo-10H-acridine-4-carboxamide

C34H33N3O4 — CID 10030388

IUPACN-[4-[(E)-4-[(3,4-dimethoxyphenyl)methyl-methylamino]but-2-enyl]phenyl]-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1ccc(CN(C)C/C=C/Cc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC
InChIInChI=1S/C34H33N3O4/c1-37(22-24-16-19-30(40-2)31(21-24)41-3)20-7-6-9-23-14-17-25(18-15-23)35-34(39)28-12-8-11-27-32(28)36-29-13-5-4-10-26(29)33(27)38/h4-8,10-19,21H,9,20,22H2,1-3H3,(H,35,39)(H,36,38)/b7-6+
InChIKeyMRMTUZGXPMQFHW-VOTSOKGWSA-N
MW547.66 g/mol
LogP6.18
Rot. Bonds10

About N-[4-[(E)-4-[(3,4-dimethoxyphenyl)methyl-methylamino]but-2-enyl]phenyl]-9-oxo-10H-acridine-4-carboxamide

N-[4-[(E)-4-[(3,4-dimethoxyphenyl)methyl-methylamino]but-2-enyl]phenyl]-9-oxo-10H-acridine-4-carboxamide (PubChem CID 10030388) has the molecular formula C34H33N3O4 and a molecular weight of 547.66 g/mol. Its IUPAC name is N-[4-[(E)-4-[(3,4-dimethoxyphenyl)methyl-methylamino]but-2-enyl]phenyl]-9-oxo-10H-acridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(E)-4-[(3,4-dimethoxyphenyl)methyl-methylamino]but-2-enyl]phenyl]-9-oxo-10H-acridine-4-carboxamide
PubChem CID10030388
Molecular FormulaC34H33N3O4
Molecular Weight547.66 g/mol
Exact Mass547.25
IUPAC NameN-[4-[(E)-4-[(3,4-dimethoxyphenyl)methyl-methylamino]but-2-enyl]phenyl]-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1ccc(CN(C)C/C=C/Cc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC
InChIInChI=1S/C34H33N3O4/c1-37(22-24-16-19-30(40-2)31(21-24)41-3)20-7-6-9-23-14-17-25(18-15-23)35-34(39)28-12-8-11-27-32(28)36-29-13-5-4-10-26(29)33(27)38/h4-8,10-19,21H,9,20,22H2,1-3H3,(H,35,39)(H,36,38)/b7-6+
InChIKeyMRMTUZGXPMQFHW-VOTSOKGWSA-N
XLogP6.18
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[4-[(E)-4-[(3,4-dimethoxyphenyl)methyl-methylamino]but-2-enyl]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The IUPAC name of N-[4-[(E)-4-[(3,4-dimethoxyphenyl)methyl-methylamino]but-2-enyl]phenyl]-9-oxo-10H-acridine-4-carboxamide (CID 10030388) is N-[4-[(E)-4-[(3,4-dimethoxyphenyl)methyl-methylamino]but-2-enyl]phenyl]-9-oxo-10H-acridine-4-carboxamide.
What is the SMILES notation for N-[4-[(E)-4-[(3,4-dimethoxyphenyl)methyl-methylamino]but-2-enyl]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The canonical SMILES for N-[4-[(E)-4-[(3,4-dimethoxyphenyl)methyl-methylamino]but-2-enyl]phenyl]-9-oxo-10H-acridine-4-carboxamide is COc1ccc(CN(C)C/C=C/Cc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC.
What is the InChIKey of N-[4-[(E)-4-[(3,4-dimethoxyphenyl)methyl-methylamino]but-2-enyl]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The InChIKey is MRMTUZGXPMQFHW-VOTSOKGWSA-N. The full InChI is InChI=1S/C34H33N3O4/c1-37(22-24-16-19-30(40-2)31(21-24)41-3)20-7-6-9-23-14-17-25(18-15-23)35-34(39)28-12-8-11-27-32(28)36-29-13-5-4-10-26(29)33(27)38/h4-8,10-19,21H,9,20,22H2,1-3H3,(H,35,39)(H,36,38)/b7-6+.
What are the key properties of N-[4-[(E)-4-[(3,4-dimethoxyphenyl)methyl-methylamino]but-2-enyl]phenyl]-9-oxo-10H-acridine-4-carboxamide?
N-[4-[(E)-4-[(3,4-dimethoxyphenyl)methyl-methylamino]but-2-enyl]phenyl]-9-oxo-10H-acridine-4-carboxamide has a molecular weight of 547.66 g/mol, XLogP of 6.18, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-4-[(3,4-dimethoxyphenyl)methyl-methylamino]but-2-enyl]phenyl]-9-oxo-10H-acridine-4-carboxamide is sourced from PubChem (CID 10030388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).