2-(6-ethoxy-3-ethyl-7-methoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-5-pyrrolidin-1-ylpentanenitrile

C23H33N3O2 — CID 70094408

IUPAC2-(6-ethoxy-3-ethyl-7-methoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-5-pyrrolidin-1-ylpentanenitrile
SMILESCCOc1cc2c(cc1OC)C(=C(C#N)CCCN1CCCC1)NC(CC)C2
InChIInChI=1S/C23H33N3O2/c1-4-19-13-18-14-22(28-5-2)21(27-3)15-20(18)23(25-19)17(16-24)9-8-12-26-10-6-7-11-26/h14-15,19,25H,4-13H2,1-3H3
InChIKeyKGYRXWVPIZJXRC-UHFFFAOYSA-N
MW383.54 g/mol
LogP4.13
Rot. Bonds8

About 2-(6-ethoxy-3-ethyl-7-methoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-5-pyrrolidin-1-ylpentanenitrile

2-(6-ethoxy-3-ethyl-7-methoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-5-pyrrolidin-1-ylpentanenitrile (PubChem CID 70094408) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 2-(6-ethoxy-3-ethyl-7-methoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-5-pyrrolidin-1-ylpentanenitrile.

Molecular Properties

Compound Name2-(6-ethoxy-3-ethyl-7-methoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-5-pyrrolidin-1-ylpentanenitrile
PubChem CID70094408
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC Name2-(6-ethoxy-3-ethyl-7-methoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-5-pyrrolidin-1-ylpentanenitrile
SMILESCCOc1cc2c(cc1OC)C(=C(C#N)CCCN1CCCC1)NC(CC)C2
InChIInChI=1S/C23H33N3O2/c1-4-19-13-18-14-22(28-5-2)21(27-3)15-20(18)23(25-19)17(16-24)9-8-12-26-10-6-7-11-26/h14-15,19,25H,4-13H2,1-3H3
InChIKeyKGYRXWVPIZJXRC-UHFFFAOYSA-N
XLogP4.13
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-5-piperidin-1-ylpentanenitrile
CID 10273870
2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-5-morpholin-4-ylpentanenitrile
CID 70079440
2-(9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene)-2-(2-piperidin-1-ylethoxy)acetonitrile
CID 70088505
[cyano-(6-ethoxy-7-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate
CID 70089972
2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-2-(2-morpholin-4-ylethoxy)acetonitrile
CID 70087011
2-(9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene)-2-(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfanylacetonitrile
CID 70087610
1-[3-(2-bromo-5-ethoxy-4-methoxyphenyl)propyl]-4-methylpiperazine
CID 170863578
4-(cyclohexylmethyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-1,2,3,9-tetrahydrocyclopenta[b]quinoline
CID 130345750
6-ethoxy-2-fluoro-5-methoxy-2,3-dihydroinden-1-one
CID 149158752
5,6-dimethoxy-2-[4-(4-piperidin-1-ylbutyl)phenoxy]-2,3-dihydroinden-1-one
CID 25030302
2-cyano-N-[(1R,2R)-2-(3-ethoxy-4-methoxyphenyl)cyclohexyl]-5-pyrrolidin-1-ylpentanamide
CID 70078996
5-ethoxy-6-methoxy-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one
CID 71013646

Frequently Asked Questions

What is the IUPAC name of 2-(6-ethoxy-3-ethyl-7-methoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-5-pyrrolidin-1-ylpentanenitrile?
The IUPAC name of 2-(6-ethoxy-3-ethyl-7-methoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-5-pyrrolidin-1-ylpentanenitrile (CID 70094408) is 2-(6-ethoxy-3-ethyl-7-methoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-5-pyrrolidin-1-ylpentanenitrile.
What is the SMILES notation for 2-(6-ethoxy-3-ethyl-7-methoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-5-pyrrolidin-1-ylpentanenitrile?
The canonical SMILES for 2-(6-ethoxy-3-ethyl-7-methoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-5-pyrrolidin-1-ylpentanenitrile is CCOc1cc2c(cc1OC)C(=C(C#N)CCCN1CCCC1)NC(CC)C2.
What is the InChIKey of 2-(6-ethoxy-3-ethyl-7-methoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-5-pyrrolidin-1-ylpentanenitrile?
The InChIKey is KGYRXWVPIZJXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2/c1-4-19-13-18-14-22(28-5-2)21(27-3)15-20(18)23(25-19)17(16-24)9-8-12-26-10-6-7-11-26/h14-15,19,25H,4-13H2,1-3H3.
What are the key properties of 2-(6-ethoxy-3-ethyl-7-methoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-5-pyrrolidin-1-ylpentanenitrile?
2-(6-ethoxy-3-ethyl-7-methoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-5-pyrrolidin-1-ylpentanenitrile has a molecular weight of 383.54 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethoxy-3-ethyl-7-methoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-5-pyrrolidin-1-ylpentanenitrile is sourced from PubChem (CID 70094408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).