2-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone

C19H30N4O4S — CID 91908879

IUPAC2-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone
SMILESCn1cnc(S(=O)(=O)N2CCC3(CC2)CC(CC(=O)N2CCCC2)CCO3)c1
InChIInChI=1S/C19H30N4O4S/c1-21-14-17(20-15-21)28(25,26)23-9-5-19(6-10-23)13-16(4-11-27-19)12-18(24)22-7-2-3-8-22/h14-16H,2-13H2,1H3
InChIKeyWXADBGGZXGXECY-UHFFFAOYSA-N
MW410.54 g/mol
LogP1.38
Rot. Bonds4

About 2-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone

2-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 91908879) has the molecular formula C19H30N4O4S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone
PubChem CID91908879
Molecular FormulaC19H30N4O4S
Molecular Weight410.54 g/mol
Exact Mass410.20
IUPAC Name2-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone
SMILESCn1cnc(S(=O)(=O)N2CCC3(CC2)CC(CC(=O)N2CCCC2)CCO3)c1
InChIInChI=1S/C19H30N4O4S/c1-21-14-17(20-15-21)28(25,26)23-9-5-19(6-10-23)13-16(4-11-27-19)12-18(24)22-7-2-3-8-22/h14-16H,2-13H2,1H3
InChIKeyWXADBGGZXGXECY-UHFFFAOYSA-N
XLogP1.38
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-{4-(methoxymethyl)-8-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-2,8-diazaspiro[4.5]dec-2-yl}-1-ethanone
CID 91922164
4-methoxy-1-oxa-9-azaspiro[5.5]undec-9-yl (1-methyl-1H-imidazol-4-yl) sulfone
CID 91907685
2-{9-[(1-Methyl-1H-imidazol-4-YL)sulfonyl]-1-oxa-9-azaspiro[5.5]undecan-4-YL}-1-(morpholin-4-YL)ethan-1-one
CID 91908877
4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undec-9-yl (1-methyl-1H-imidazol-4-yl) sulfone
CID 91917997
N-cyclopropyl-2-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 91919363
N,N-dimethyl-2-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 91919414
Ethyl 1-[2-(4-pyrrolidin-1-ylsulfonylimidazol-1-yl)acetyl]piperidine-3-carboxylate
CID 20947137
9-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72898368
1-(4-{9-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-1-oxa-9-azaspiro[5.5]undec-4-yl}piperazino)-1-ethanone
CID 91924303
9-(1-methylimidazol-4-yl)sulfonyl-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97137035
9-(1-methylimidazol-4-yl)sulfonyl-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97137036
(3R,4aR,8aS)-N-methyl-6-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
CID 97366419

Frequently Asked Questions

What is the IUPAC name of 2-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone (CID 91908879) is 2-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone is Cn1cnc(S(=O)(=O)N2CCC3(CC2)CC(CC(=O)N2CCCC2)CCO3)c1.
What is the InChIKey of 2-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is WXADBGGZXGXECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O4S/c1-21-14-17(20-15-21)28(25,26)23-9-5-19(6-10-23)13-16(4-11-27-19)12-18(24)22-7-2-3-8-22/h14-16H,2-13H2,1H3.
What are the key properties of 2-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone?
2-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 410.54 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 91908879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).