2-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-N-(2-thiophen-2-ylethyl)acetamide

C24H30N2O3S — CID 18134013

IUPAC2-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-N-(2-thiophen-2-ylethyl)acetamide
SMILESCC1c2cc3c(cc2C2(CCCC2)CN1CC(=O)NCCc1cccs1)OCCO3
InChIInChI=1S/C24H30N2O3S/c1-17-19-13-21-22(29-11-10-28-21)14-20(19)24(7-2-3-8-24)16-26(17)15-23(27)25-9-6-18-5-4-12-30-18/h4-5,12-14,17H,2-3,6-11,15-16H2,1H3,(H,25,27)
InChIKeyBHGVYYRBRIRUNF-UHFFFAOYSA-N
MW426.58 g/mol
LogP4.07
Rot. Bonds5

About 2-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-N-(2-thiophen-2-ylethyl)acetamide

2-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-N-(2-thiophen-2-ylethyl)acetamide (PubChem CID 18134013) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is 2-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-N-(2-thiophen-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-N-(2-thiophen-2-ylethyl)acetamide
PubChem CID18134013
Molecular FormulaC24H30N2O3S
Molecular Weight426.58 g/mol
Exact Mass426.20
IUPAC Name2-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-N-(2-thiophen-2-ylethyl)acetamide
SMILESCC1c2cc3c(cc2C2(CCCC2)CN1CC(=O)NCCc1cccs1)OCCO3
InChIInChI=1S/C24H30N2O3S/c1-17-19-13-21-22(29-11-10-28-21)14-20(19)24(7-2-3-8-24)16-26(17)15-23(27)25-9-6-18-5-4-12-30-18/h4-5,12-14,17H,2-3,6-11,15-16H2,1H3,(H,25,27)
InChIKeyBHGVYYRBRIRUNF-UHFFFAOYSA-N
XLogP4.07
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-N-(2-thiophen-2-ylethyl)acetamide with MolForge

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Related Compounds

2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-thiophen-2-ylethyl)acetamide
CID 55387581
2-(2,5-dimethylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)acetamide
CID 64980594
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2-thiophen-2-ylethyl)acetamide
CID 8949115
2-[(2S)-2-[(2S)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 95342533
2-[2-(hydroxymethyl)azepan-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 116637722
2-(2-oxo-1,3-oxazolidin-3-yl)-N-(2-thiophen-2-ylethyl)acetamide
CID 110686509
2-[4-methyl-4-(methylamino)piperidin-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 115305099
2-(2,6-dimethylmorpholin-4-yl)-N-(2-thiophen-2-ylethylcarbamoyl)acetamide
CID 51202772
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 51199623
(3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-3-(pyrrolidin-1-ylmethyl)-N-(2-thiophen-2-ylethyl)butanamide
CID 58335939
2-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 26516865
2-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 9129325

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-N-(2-thiophen-2-ylethyl)acetamide?
The IUPAC name of 2-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-N-(2-thiophen-2-ylethyl)acetamide (CID 18134013) is 2-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-N-(2-thiophen-2-ylethyl)acetamide.
What is the SMILES notation for 2-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-N-(2-thiophen-2-ylethyl)acetamide?
The canonical SMILES for 2-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-N-(2-thiophen-2-ylethyl)acetamide is CC1c2cc3c(cc2C2(CCCC2)CN1CC(=O)NCCc1cccs1)OCCO3.
What is the InChIKey of 2-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-N-(2-thiophen-2-ylethyl)acetamide?
The InChIKey is BHGVYYRBRIRUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3S/c1-17-19-13-21-22(29-11-10-28-21)14-20(19)24(7-2-3-8-24)16-26(17)15-23(27)25-9-6-18-5-4-12-30-18/h4-5,12-14,17H,2-3,6-11,15-16H2,1H3,(H,25,27).
What are the key properties of 2-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-N-(2-thiophen-2-ylethyl)acetamide?
2-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-N-(2-thiophen-2-ylethyl)acetamide has a molecular weight of 426.58 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-N-(2-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 18134013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).