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

C33H33N3O5 — CID 10257022

IUPACN-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1ccc(CN(C)CCCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC
InChIInChI=1S/C33H33N3O5/c1-36(21-22-12-17-29(39-2)30(20-22)40-3)18-7-19-41-24-15-13-23(14-16-24)34-33(38)27-10-6-9-26-31(27)35-28-11-5-4-8-25(28)32(26)37/h4-6,8-17,20H,7,18-19,21H2,1-3H3,(H,34,38)(H,35,37)
InChIKeyOBCREAQUUKLQDV-UHFFFAOYSA-N
MW551.64 g/mol
LogP5.85
Rot. Bonds11

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

N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide (PubChem CID 10257022) has the molecular formula C33H33N3O5 and a molecular weight of 551.64 g/mol. Its IUPAC name is N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide
PubChem CID10257022
Molecular FormulaC33H33N3O5
Molecular Weight551.64 g/mol
Exact Mass551.24
IUPAC NameN-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1ccc(CN(C)CCCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC
InChIInChI=1S/C33H33N3O5/c1-36(21-22-12-17-29(39-2)30(20-22)40-3)18-7-19-41-24-15-13-23(14-16-24)34-33(38)27-10-6-9-26-31(27)35-28-11-5-4-8-25(28)32(26)37/h4-6,8-17,20H,7,18-19,21H2,1-3H3,(H,34,38)(H,35,37)
InChIKeyOBCREAQUUKLQDV-UHFFFAOYSA-N
XLogP5.85
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.64
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The IUPAC name of N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide (CID 10257022) is N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide.
What is the SMILES notation for N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The canonical SMILES for N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide is COc1ccc(CN(C)CCCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC.
What is the InChIKey of N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The InChIKey is OBCREAQUUKLQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O5/c1-36(21-22-12-17-29(39-2)30(20-22)40-3)18-7-19-41-24-15-13-23(14-16-24)34-33(38)27-10-6-9-26-31(27)35-28-11-5-4-8-25(28)32(26)37/h4-6,8-17,20H,7,18-19,21H2,1-3H3,(H,34,38)(H,35,37).
What are the key properties of N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide?
N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide has a molecular weight of 551.64 g/mol, XLogP of 5.85, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide is sourced from PubChem (CID 10257022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).