1-[(3S,10bR)-3-(3-ethoxy-4-methoxyphenyl)-1,3,4,5,6,10b-hexahydroimidazo[5,1-a]isoquinolin-4-ium-2-yl]ethanone

C22H27N2O3+ — CID 11893906

IUPAC1-[(3S,10bR)-3-(3-ethoxy-4-methoxyphenyl)-1,3,4,5,6,10b-hexahydroimidazo[5,1-a]isoquinolin-4-ium-2-yl]ethanone
SMILESCCOc1cc([C@H]2N(C(C)=O)C[C@H]3c4ccccc4CC[NH+]32)ccc1OC
InChIInChI=1S/C22H26N2O3/c1-4-27-21-13-17(9-10-20(21)26-3)22-23-12-11-16-7-5-6-8-18(16)19(23)14-24(22)15(2)25/h5-10,13,19,22H,4,11-12,14H2,1-3H3/p+1/t19-,22+/m0/s1
InChIKeyHQKMUKHHTVHRRJ-SIKLNZKXSA-O
MW367.47 g/mol
LogP2.14
Rot. Bonds4

About 1-[(3S,10bR)-3-(3-ethoxy-4-methoxyphenyl)-1,3,4,5,6,10b-hexahydroimidazo[5,1-a]isoquinolin-4-ium-2-yl]ethanone

1-[(3S,10bR)-3-(3-ethoxy-4-methoxyphenyl)-1,3,4,5,6,10b-hexahydroimidazo[5,1-a]isoquinolin-4-ium-2-yl]ethanone (PubChem CID 11893906) has the molecular formula C22H27N2O3+ and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-[(3S,10bR)-3-(3-ethoxy-4-methoxyphenyl)-1,3,4,5,6,10b-hexahydroimidazo[5,1-a]isoquinolin-4-ium-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,10bR)-3-(3-ethoxy-4-methoxyphenyl)-1,3,4,5,6,10b-hexahydroimidazo[5,1-a]isoquinolin-4-ium-2-yl]ethanone
PubChem CID11893906
Molecular FormulaC22H27N2O3+
Molecular Weight367.47 g/mol
Exact Mass367.20
IUPAC Name1-[(3S,10bR)-3-(3-ethoxy-4-methoxyphenyl)-1,3,4,5,6,10b-hexahydroimidazo[5,1-a]isoquinolin-4-ium-2-yl]ethanone
SMILESCCOc1cc([C@H]2N(C(C)=O)C[C@H]3c4ccccc4CC[NH+]32)ccc1OC
InChIInChI=1S/C22H26N2O3/c1-4-27-21-13-17(9-10-20(21)26-3)22-23-12-11-16-7-5-6-8-18(16)19(23)14-24(22)15(2)25/h5-10,13,19,22H,4,11-12,14H2,1-3H3/p+1/t19-,22+/m0/s1
InChIKeyHQKMUKHHTVHRRJ-SIKLNZKXSA-O
XLogP2.14
TPSA43.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3S,10bR)-3-(3-ethoxy-4-methoxyphenyl)-1,3,4,5,6,10b-hexahydroimidazo[5,1-a]isoquinolin-4-ium-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,10bR)-3-(3-ethoxy-4-methoxyphenyl)-1,3,4,5,6,10b-hexahydroimidazo[5,1-a]isoquinolin-4-ium-2-yl]ethanone?
The IUPAC name of 1-[(3S,10bR)-3-(3-ethoxy-4-methoxyphenyl)-1,3,4,5,6,10b-hexahydroimidazo[5,1-a]isoquinolin-4-ium-2-yl]ethanone (CID 11893906) is 1-[(3S,10bR)-3-(3-ethoxy-4-methoxyphenyl)-1,3,4,5,6,10b-hexahydroimidazo[5,1-a]isoquinolin-4-ium-2-yl]ethanone.
What is the SMILES notation for 1-[(3S,10bR)-3-(3-ethoxy-4-methoxyphenyl)-1,3,4,5,6,10b-hexahydroimidazo[5,1-a]isoquinolin-4-ium-2-yl]ethanone?
The canonical SMILES for 1-[(3S,10bR)-3-(3-ethoxy-4-methoxyphenyl)-1,3,4,5,6,10b-hexahydroimidazo[5,1-a]isoquinolin-4-ium-2-yl]ethanone is CCOc1cc([C@H]2N(C(C)=O)C[C@H]3c4ccccc4CC[NH+]32)ccc1OC.
What is the InChIKey of 1-[(3S,10bR)-3-(3-ethoxy-4-methoxyphenyl)-1,3,4,5,6,10b-hexahydroimidazo[5,1-a]isoquinolin-4-ium-2-yl]ethanone?
The InChIKey is HQKMUKHHTVHRRJ-SIKLNZKXSA-O. The full InChI is InChI=1S/C22H26N2O3/c1-4-27-21-13-17(9-10-20(21)26-3)22-23-12-11-16-7-5-6-8-18(16)19(23)14-24(22)15(2)25/h5-10,13,19,22H,4,11-12,14H2,1-3H3/p+1/t19-,22+/m0/s1.
What are the key properties of 1-[(3S,10bR)-3-(3-ethoxy-4-methoxyphenyl)-1,3,4,5,6,10b-hexahydroimidazo[5,1-a]isoquinolin-4-ium-2-yl]ethanone?
1-[(3S,10bR)-3-(3-ethoxy-4-methoxyphenyl)-1,3,4,5,6,10b-hexahydroimidazo[5,1-a]isoquinolin-4-ium-2-yl]ethanone has a molecular weight of 367.47 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,10bR)-3-(3-ethoxy-4-methoxyphenyl)-1,3,4,5,6,10b-hexahydroimidazo[5,1-a]isoquinolin-4-ium-2-yl]ethanone is sourced from PubChem (CID 11893906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).