N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanamide

C25H31N3O5 — CID 3815600

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanamide
SMILESCOc1ccc(CCNC(=O)CCC(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1OC
InChIInChI=1S/C25H31N3O5/c1-32-21-7-6-17(13-22(21)33-2)10-11-26-23(29)8-9-24(30)27-14-18-12-19(16-27)20-4-3-5-25(31)28(20)15-18/h3-7,13,18-19H,8-12,14-16H2,1-2H3,(H,26,29)
InChIKeyYLPJBIIAJUXMIW-UHFFFAOYSA-N
MW453.54 g/mol
LogP1.95
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanamide (PubChem CID 3815600) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanamide
PubChem CID3815600
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanamide
SMILESCOc1ccc(CCNC(=O)CCC(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1OC
InChIInChI=1S/C25H31N3O5/c1-32-21-7-6-17(13-22(21)33-2)10-11-26-23(29)8-9-24(30)27-14-18-12-19(16-27)20-4-3-5-25(31)28(20)15-18/h3-7,13,18-19H,8-12,14-16H2,1-2H3,(H,26,29)
InChIKeyYLPJBIIAJUXMIW-UHFFFAOYSA-N
XLogP1.95
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanamide (CID 3815600) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanamide is COc1ccc(CCNC(=O)CCC(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanamide?
The InChIKey is YLPJBIIAJUXMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-32-21-7-6-17(13-22(21)33-2)10-11-26-23(29)8-9-24(30)27-14-18-12-19(16-27)20-4-3-5-25(31)28(20)15-18/h3-7,13,18-19H,8-12,14-16H2,1-2H3,(H,26,29).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanamide has a molecular weight of 453.54 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanamide is sourced from PubChem (CID 3815600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).