ethyl 4-[(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methyl]-1,3-thiazole-2-carboxylate

C23H28N2O4S — CID 60507100

IUPACethyl 4-[(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(CN2CC3(CCCC3)c3cc4c(cc3C2C)OCCO4)cs1
InChIInChI=1S/C23H28N2O4S/c1-3-27-22(26)21-24-16(13-30-21)12-25-14-23(6-4-5-7-23)18-11-20-19(28-8-9-29-20)10-17(18)15(25)2/h10-11,13,15H,3-9,12,14H2,1-2H3
InChIKeyUJKUCOCYRXNHCM-UHFFFAOYSA-N
MW428.55 g/mol
LogP4.48
Rot. Bonds4

About ethyl 4-[(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methyl]-1,3-thiazole-2-carboxylate

ethyl 4-[(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methyl]-1,3-thiazole-2-carboxylate (PubChem CID 60507100) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is ethyl 4-[(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methyl]-1,3-thiazole-2-carboxylate
PubChem CID60507100
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Nameethyl 4-[(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(CN2CC3(CCCC3)c3cc4c(cc3C2C)OCCO4)cs1
InChIInChI=1S/C23H28N2O4S/c1-3-27-22(26)21-24-16(13-30-21)12-25-14-23(6-4-5-7-23)18-11-20-19(28-8-9-29-20)10-17(18)15(25)2/h10-11,13,15H,3-9,12,14H2,1-2H3
InChIKeyUJKUCOCYRXNHCM-UHFFFAOYSA-N
XLogP4.48
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methyl]-1,3-thiazole-2-carboxylate with MolForge

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Related Compounds

4-[(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methyl]benzamide
CID 75657754
N-(2,6-dimethylphenyl)-2-[(6R)-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl]acetamide
CID 40895435
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)acetamide
CID 46508834
ethyl 4-[[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methyl]-1,3-thiazole-2-carboxylate
CID 102935993
cyclobutyl-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone
CID 51324675
N-(1,3-benzodioxol-5-ylmethyl)-2-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)acetamide
CID 55504752
(2,2-dichloro-1-methylcyclopropyl)-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone
CID 55520300
ethyl 4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylate
CID 62275614
(6S)-N-[(2S)-1-methoxypropan-2-yl]-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carboxamide
CID 96543330
1-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-2-(5-phenyltetrazol-2-yl)ethanone
CID 55526599
5,6-dimethyl-3-[3-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 55509450
ethyl 4-propyl-1,3-thiazole-2-carboxylate
CID 62042144

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methyl]-1,3-thiazole-2-carboxylate (CID 60507100) is ethyl 4-[(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methyl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(CN2CC3(CCCC3)c3cc4c(cc3C2C)OCCO4)cs1.
What is the InChIKey of ethyl 4-[(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methyl]-1,3-thiazole-2-carboxylate?
The InChIKey is UJKUCOCYRXNHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-3-27-22(26)21-24-16(13-30-21)12-25-14-23(6-4-5-7-23)18-11-20-19(28-8-9-29-20)10-17(18)15(25)2/h10-11,13,15H,3-9,12,14H2,1-2H3.
What are the key properties of ethyl 4-[(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methyl]-1,3-thiazole-2-carboxylate?
ethyl 4-[(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methyl]-1,3-thiazole-2-carboxylate has a molecular weight of 428.55 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 60507100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).