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

C33H33N3O5 — CID 10076283

IUPACN-[2-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1ccc(CN(C)CCc2ccccc2NC(=O)c2cccc3c(=O)c4cccc(OC)c4[nH]c23)cc1OC
InChIInChI=1S/C33H33N3O5/c1-36(20-21-15-16-27(39-2)29(19-21)41-4)18-17-22-9-5-6-13-26(22)34-33(38)25-12-7-10-23-30(25)35-31-24(32(23)37)11-8-14-28(31)40-3/h5-16,19H,17-18,20H2,1-4H3,(H,34,38)(H,35,37)
InChIKeyJNCBZRYFHPALCW-UHFFFAOYSA-N
MW551.64 g/mol
LogP5.63
Rot. Bonds10

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

N-[2-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide (PubChem CID 10076283) has the molecular formula C33H33N3O5 and a molecular weight of 551.64 g/mol. Its IUPAC name is N-[2-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide
PubChem CID10076283
Molecular FormulaC33H33N3O5
Molecular Weight551.64 g/mol
Exact Mass551.24
IUPAC NameN-[2-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1ccc(CN(C)CCc2ccccc2NC(=O)c2cccc3c(=O)c4cccc(OC)c4[nH]c23)cc1OC
InChIInChI=1S/C33H33N3O5/c1-36(20-21-15-16-27(39-2)29(19-21)41-4)18-17-22-9-5-6-13-26(22)34-33(38)25-12-7-10-23-30(25)35-31-24(32(23)37)11-8-14-28(31)40-3/h5-16,19H,17-18,20H2,1-4H3,(H,34,38)(H,35,37)
InChIKeyJNCBZRYFHPALCW-UHFFFAOYSA-N
XLogP5.63
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.64
LogP ≤ 55.63
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-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide?
The IUPAC name of N-[2-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide (CID 10076283) is N-[2-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide.
What is the SMILES notation for N-[2-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide?
The canonical SMILES for N-[2-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide is COc1ccc(CN(C)CCc2ccccc2NC(=O)c2cccc3c(=O)c4cccc(OC)c4[nH]c23)cc1OC.
What is the InChIKey of N-[2-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide?
The InChIKey is JNCBZRYFHPALCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O5/c1-36(20-21-15-16-27(39-2)29(19-21)41-4)18-17-22-9-5-6-13-26(22)34-33(38)25-12-7-10-23-30(25)35-31-24(32(23)37)11-8-14-28(31)40-3/h5-16,19H,17-18,20H2,1-4H3,(H,34,38)(H,35,37).
What are the key properties of N-[2-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide?
N-[2-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide has a molecular weight of 551.64 g/mol, XLogP of 5.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide is sourced from PubChem (CID 10076283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).