[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate

C24H27N3O3 — CID 7819400

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)N2CCc3ccccc3C2)c1C
InChIInChI=1S/C24H27N3O3/c1-4-10-27-17(2)12-21(18(27)3)13-22(14-25)24(29)30-16-23(28)26-11-9-19-7-5-6-8-20(19)15-26/h5-8,12-13H,4,9-11,15-16H2,1-3H3/b22-13+
InChIKeyCRQNHMKUMOJBFN-LPYMAVHISA-N
MW405.50 g/mol
LogP3.55
Rot. Bonds6

About [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate (PubChem CID 7819400) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
PubChem CID7819400
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)N2CCc3ccccc3C2)c1C
InChIInChI=1S/C24H27N3O3/c1-4-10-27-17(2)12-21(18(27)3)13-22(14-25)24(29)30-16-23(28)26-11-9-19-7-5-6-8-20(19)15-26/h5-8,12-13H,4,9-11,15-16H2,1-3H3/b22-13+
InChIKeyCRQNHMKUMOJBFN-LPYMAVHISA-N
XLogP3.55
TPSA75.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7819484
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7819489
[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 6520446
(2-oxo-2-thiophen-2-ylethyl) (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7819451
phenacyl (E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate
CID 7837280
[2-(4-iodoanilino)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 5244661
[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 18291726
[2-(4-methylsulfanylphenyl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 55319683
2-(2,6-dichlorophenoxy)ethyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7897981
[2-(cyclopentylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 2650878
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7628609
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 24526476

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate (CID 7819400) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate is CCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)N2CCc3ccccc3C2)c1C.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The InChIKey is CRQNHMKUMOJBFN-LPYMAVHISA-N. The full InChI is InChI=1S/C24H27N3O3/c1-4-10-27-17(2)12-21(18(27)3)13-22(14-25)24(29)30-16-23(28)26-11-9-19-7-5-6-8-20(19)15-26/h5-8,12-13H,4,9-11,15-16H2,1-3H3/b22-13+.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate has a molecular weight of 405.50 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate is sourced from PubChem (CID 7819400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).