N-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C25H28N2O7 — CID 5237630

IUPACN-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)NCCc2cc3c(OC)ccc(OC)c3[nH]c2=O)cc(OC)c1OC
InChIInChI=1S/C25H28N2O7/c1-30-18-7-8-19(31-2)23-17(18)14-16(25(29)27-23)10-11-26-22(28)9-6-15-12-20(32-3)24(34-5)21(13-15)33-4/h6-9,12-14H,10-11H2,1-5H3,(H,26,28)(H,27,29)
InChIKeyCFGBSGUSXZIQSL-UHFFFAOYSA-N
MW468.51 g/mol
LogP2.94
Rot. Bonds10

About N-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

N-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 5237630) has the molecular formula C25H28N2O7 and a molecular weight of 468.51 g/mol. Its IUPAC name is N-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID5237630
Molecular FormulaC25H28N2O7
Molecular Weight468.51 g/mol
Exact Mass468.19
IUPAC NameN-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)NCCc2cc3c(OC)ccc(OC)c3[nH]c2=O)cc(OC)c1OC
InChIInChI=1S/C25H28N2O7/c1-30-18-7-8-19(31-2)23-17(18)14-16(25(29)27-23)10-11-26-22(28)9-6-15-12-20(32-3)24(34-5)21(13-15)33-4/h6-9,12-14H,10-11H2,1-5H3,(H,26,28)(H,27,29)
InChIKeyCFGBSGUSXZIQSL-UHFFFAOYSA-N
XLogP2.94
TPSA108.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of N-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 5237630) is N-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(C=CC(=O)NCCc2cc3c(OC)ccc(OC)c3[nH]c2=O)cc(OC)c1OC.
What is the InChIKey of N-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is CFGBSGUSXZIQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O7/c1-30-18-7-8-19(31-2)23-17(18)14-16(25(29)27-23)10-11-26-22(28)9-6-15-12-20(32-3)24(34-5)21(13-15)33-4/h6-9,12-14H,10-11H2,1-5H3,(H,26,28)(H,27,29).
What are the key properties of N-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
N-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 468.51 g/mol, XLogP of 2.94, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 5237630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).