N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-2-(6,7,8-trimethoxy-9-oxo-10H-acridin-4-yl)acetamide

C36H39N3O7 — CID 139770066

IUPACN-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-2-(6,7,8-trimethoxy-9-oxo-10H-acridin-4-yl)acetamide
SMILESCOc1ccc(CN(C)CCc2ccc(NC(=O)Cc3cccc4c(=O)c5c(OC)c(OC)c(OC)cc5[nH]c34)cc2)cc1OC
InChIInChI=1S/C36H39N3O7/c1-39(21-23-12-15-28(42-2)29(18-23)43-3)17-16-22-10-13-25(14-11-22)37-31(40)19-24-8-7-9-26-33(24)38-27-20-30(44-4)35(45-5)36(46-6)32(27)34(26)41/h7-15,18,20H,16-17,19,21H2,1-6H3,(H,37,40)(H,38,41)
InChIKeyLPUAVLBFBHZFIA-UHFFFAOYSA-N
MW625.72 g/mol
LogP5.58
Rot. Bonds13

About N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-2-(6,7,8-trimethoxy-9-oxo-10H-acridin-4-yl)acetamide

N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-2-(6,7,8-trimethoxy-9-oxo-10H-acridin-4-yl)acetamide (PubChem CID 139770066) has the molecular formula C36H39N3O7 and a molecular weight of 625.72 g/mol. Its IUPAC name is N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-2-(6,7,8-trimethoxy-9-oxo-10H-acridin-4-yl)acetamide.

Molecular Properties

Compound NameN-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-2-(6,7,8-trimethoxy-9-oxo-10H-acridin-4-yl)acetamide
PubChem CID139770066
Molecular FormulaC36H39N3O7
Molecular Weight625.72 g/mol
Exact Mass625.28
IUPAC NameN-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-2-(6,7,8-trimethoxy-9-oxo-10H-acridin-4-yl)acetamide
SMILESCOc1ccc(CN(C)CCc2ccc(NC(=O)Cc3cccc4c(=O)c5c(OC)c(OC)c(OC)cc5[nH]c34)cc2)cc1OC
InChIInChI=1S/C36H39N3O7/c1-39(21-23-12-15-28(42-2)29(18-23)43-3)17-16-22-10-13-25(14-11-22)37-31(40)19-24-8-7-9-26-33(24)38-27-20-30(44-4)35(45-5)36(46-6)32(27)34(26)41/h7-15,18,20H,16-17,19,21H2,1-6H3,(H,37,40)(H,38,41)
InChIKeyLPUAVLBFBHZFIA-UHFFFAOYSA-N
XLogP5.58
TPSA111.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.72
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-2-(6,7,8-trimethoxy-9-oxo-10H-acridin-4-yl)acetamide?
The IUPAC name of N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-2-(6,7,8-trimethoxy-9-oxo-10H-acridin-4-yl)acetamide (CID 139770066) is N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-2-(6,7,8-trimethoxy-9-oxo-10H-acridin-4-yl)acetamide.
What is the SMILES notation for N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-2-(6,7,8-trimethoxy-9-oxo-10H-acridin-4-yl)acetamide?
The canonical SMILES for N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-2-(6,7,8-trimethoxy-9-oxo-10H-acridin-4-yl)acetamide is COc1ccc(CN(C)CCc2ccc(NC(=O)Cc3cccc4c(=O)c5c(OC)c(OC)c(OC)cc5[nH]c34)cc2)cc1OC.
What is the InChIKey of N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-2-(6,7,8-trimethoxy-9-oxo-10H-acridin-4-yl)acetamide?
The InChIKey is LPUAVLBFBHZFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O7/c1-39(21-23-12-15-28(42-2)29(18-23)43-3)17-16-22-10-13-25(14-11-22)37-31(40)19-24-8-7-9-26-33(24)38-27-20-30(44-4)35(45-5)36(46-6)32(27)34(26)41/h7-15,18,20H,16-17,19,21H2,1-6H3,(H,37,40)(H,38,41).
What are the key properties of N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-2-(6,7,8-trimethoxy-9-oxo-10H-acridin-4-yl)acetamide?
N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-2-(6,7,8-trimethoxy-9-oxo-10H-acridin-4-yl)acetamide has a molecular weight of 625.72 g/mol, XLogP of 5.58, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-2-(6,7,8-trimethoxy-9-oxo-10H-acridin-4-yl)acetamide is sourced from PubChem (CID 139770066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).