(E)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C22H27N3O5 — CID 122277211

IUPAC(E)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCn2nc3c(cc2=O)CCCC3)cc(OC)c1OC
InChIInChI=1S/C22H27N3O5/c1-28-18-12-15(13-19(29-2)22(18)30-3)8-9-20(26)23-10-11-25-21(27)14-16-6-4-5-7-17(16)24-25/h8-9,12-14H,4-7,10-11H2,1-3H3,(H,23,26)/b9-8+
InChIKeyIBHFALGZDIUPAT-CMDGGOBGSA-N
MW413.47 g/mol
LogP1.98
Rot. Bonds8

About (E)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 122277211) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is (E)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID122277211
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name(E)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCn2nc3c(cc2=O)CCCC3)cc(OC)c1OC
InChIInChI=1S/C22H27N3O5/c1-28-18-12-15(13-19(29-2)22(18)30-3)8-9-20(26)23-10-11-25-21(27)14-16-6-4-5-7-17(16)24-25/h8-9,12-14H,4-7,10-11H2,1-3H3,(H,23,26)/b9-8+
InChIKeyIBHFALGZDIUPAT-CMDGGOBGSA-N
XLogP1.98
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 122280480
(E)-3-(4-nitrophenyl)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]prop-2-enamide
CID 122277337
(E)-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 121119227
N-(4-pyrrolidin-1-ylbutyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75355316
3-(3,4-dimethoxyphenyl)-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]prop-2-enamide
CID 91939092
1-(4-methoxyphenyl)-3-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]urea
CID 122277564
3,4-dimethyl-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzamide
CID 122277173
(E)-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 122277863
1-(2,4-dimethoxyphenyl)-3-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]urea
CID 122280840
1-methyl-6-oxo-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]pyridazine-3-carboxamide
CID 122277284
(Z)-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 40908463
3-methyl-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzamide
CID 122277171

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 122277211) is (E)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)NCCn2nc3c(cc2=O)CCCC3)cc(OC)c1OC.
What is the InChIKey of (E)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is IBHFALGZDIUPAT-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-28-18-12-15(13-19(29-2)22(18)30-3)8-9-20(26)23-10-11-25-21(27)14-16-6-4-5-7-17(16)24-25/h8-9,12-14H,4-7,10-11H2,1-3H3,(H,23,26)/b9-8+.
What are the key properties of (E)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 413.47 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 122277211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).