N-[2-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide

C34H35N3O5 — CID 10437896

IUPACN-[2-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1ccc(CN(C)CCCc2ccccc2NC(=O)c2cccc3c(=O)c4cccc(OC)c4[nH]c23)cc1OC
InChIInChI=1S/C34H35N3O5/c1-37(21-22-17-18-28(40-2)30(20-22)42-4)19-9-11-23-10-5-6-15-27(23)35-34(39)26-14-7-12-24-31(26)36-32-25(33(24)38)13-8-16-29(32)41-3/h5-8,10,12-18,20H,9,11,19,21H2,1-4H3,(H,35,39)(H,36,38)
InChIKeyWSTHJEKPVNNZEY-UHFFFAOYSA-N
MW565.67 g/mol
LogP6.02
Rot. Bonds11

About N-[2-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide

N-[2-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide (PubChem CID 10437896) has the molecular formula C34H35N3O5 and a molecular weight of 565.67 g/mol. Its IUPAC name is N-[2-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide
PubChem CID10437896
Molecular FormulaC34H35N3O5
Molecular Weight565.67 g/mol
Exact Mass565.26
IUPAC NameN-[2-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1ccc(CN(C)CCCc2ccccc2NC(=O)c2cccc3c(=O)c4cccc(OC)c4[nH]c23)cc1OC
InChIInChI=1S/C34H35N3O5/c1-37(21-22-17-18-28(40-2)30(20-22)42-4)19-9-11-23-10-5-6-15-27(23)35-34(39)26-14-7-12-24-31(26)36-32-25(33(24)38)13-8-16-29(32)41-3/h5-8,10,12-18,20H,9,11,19,21H2,1-4H3,(H,35,39)(H,36,38)
InChIKeyWSTHJEKPVNNZEY-UHFFFAOYSA-N
XLogP6.02
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.67
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide?
The IUPAC name of N-[2-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide (CID 10437896) is N-[2-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide.
What is the SMILES notation for N-[2-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide?
The canonical SMILES for N-[2-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide is COc1ccc(CN(C)CCCc2ccccc2NC(=O)c2cccc3c(=O)c4cccc(OC)c4[nH]c23)cc1OC.
What is the InChIKey of N-[2-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide?
The InChIKey is WSTHJEKPVNNZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O5/c1-37(21-22-17-18-28(40-2)30(20-22)42-4)19-9-11-23-10-5-6-15-27(23)35-34(39)26-14-7-12-24-31(26)36-32-25(33(24)38)13-8-16-29(32)41-3/h5-8,10,12-18,20H,9,11,19,21H2,1-4H3,(H,35,39)(H,36,38).
What are the key properties of N-[2-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide?
N-[2-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide has a molecular weight of 565.67 g/mol, XLogP of 6.02, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide is sourced from PubChem (CID 10437896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).