2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]ethanone

C20H26ClNO4 — CID 164690189

IUPAC2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]ethanone
SMILESCO[C@@H]1CCC[C@@]12CCCN(C(=O)Cc1cc3c(cc1Cl)OCCO3)C2
InChIInChI=1S/C20H26ClNO4/c1-24-18-4-2-5-20(18)6-3-7-22(13-20)19(23)11-14-10-16-17(12-15(14)21)26-9-8-25-16/h10,12,18H,2-9,11,13H2,1H3/t18-,20+/m1/s1
InChIKeyQNKGNRLQAVMLHZ-QUCCMNQESA-N
MW379.88 g/mol
LogP3.46
Rot. Bonds3

About 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]ethanone

2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]ethanone (PubChem CID 164690189) has the molecular formula C20H26ClNO4 and a molecular weight of 379.88 g/mol. Its IUPAC name is 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]ethanone.

Molecular Properties

Compound Name2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]ethanone
PubChem CID164690189
Molecular FormulaC20H26ClNO4
Molecular Weight379.88 g/mol
Exact Mass379.16
IUPAC Name2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]ethanone
SMILESCO[C@@H]1CCC[C@@]12CCCN(C(=O)Cc1cc3c(cc1Cl)OCCO3)C2
InChIInChI=1S/C20H26ClNO4/c1-24-18-4-2-5-20(18)6-3-7-22(13-20)19(23)11-14-10-16-17(12-15(14)21)26-9-8-25-16/h10,12,18H,2-9,11,13H2,1H3/t18-,20+/m1/s1
InChIKeyQNKGNRLQAVMLHZ-QUCCMNQESA-N
XLogP3.46
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.88
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

(3R)-1-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid
CID 97116487
2-(1,3-dimethylpyrazol-4-yl)-1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]ethanone
CID 164698084
5-[2-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
CID 164695394
1-[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-piperidin-1-ylethanone
CID 135100752
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]ethanone
CID 164695123
2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)ethanone
CID 135111394
(4R,5R)-N-(2,4-dichlorophenyl)-4-methoxy-7-azaspiro[4.5]decane-7-carboxamide
CID 135112734
2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(trifluoromethoxy)piperidin-1-yl]ethanone
CID 163318390
8-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
CID 72849932
1-[2-[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
CID 164693700
formic acid;1-[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-piperidin-1-ylethanone
CID 154917887
1-[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
CID 135115085

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]ethanone?
The IUPAC name of 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]ethanone (CID 164690189) is 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]ethanone.
What is the SMILES notation for 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]ethanone?
The canonical SMILES for 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]ethanone is CO[C@@H]1CCC[C@@]12CCCN(C(=O)Cc1cc3c(cc1Cl)OCCO3)C2.
What is the InChIKey of 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]ethanone?
The InChIKey is QNKGNRLQAVMLHZ-QUCCMNQESA-N. The full InChI is InChI=1S/C20H26ClNO4/c1-24-18-4-2-5-20(18)6-3-7-22(13-20)19(23)11-14-10-16-17(12-15(14)21)26-9-8-25-16/h10,12,18H,2-9,11,13H2,1H3/t18-,20+/m1/s1.
What are the key properties of 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]ethanone?
2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]ethanone has a molecular weight of 379.88 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]ethanone is sourced from PubChem (CID 164690189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).