N-[9-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]ethanesulfonamide

C20H30N4O4S — CID 131682700

IUPACN-[9-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1COC2(CCCN(c3ncccc3C(=O)N3CCCC3)C2)C1
InChIInChI=1S/C20H30N4O4S/c1-2-29(26,27)22-16-13-20(28-14-16)8-6-12-24(15-20)18-17(7-5-9-21-18)19(25)23-10-3-4-11-23/h5,7,9,16,22H,2-4,6,8,10-15H2,1H3
InChIKeyZXIVMGPHTNTAFR-UHFFFAOYSA-N
MW422.55 g/mol
LogP1.38
Rot. Bonds5

About N-[9-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]ethanesulfonamide

N-[9-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]ethanesulfonamide (PubChem CID 131682700) has the molecular formula C20H30N4O4S and a molecular weight of 422.55 g/mol. Its IUPAC name is N-[9-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[9-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]ethanesulfonamide
PubChem CID131682700
Molecular FormulaC20H30N4O4S
Molecular Weight422.55 g/mol
Exact Mass422.20
IUPAC NameN-[9-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1COC2(CCCN(c3ncccc3C(=O)N3CCCC3)C2)C1
InChIInChI=1S/C20H30N4O4S/c1-2-29(26,27)22-16-13-20(28-14-16)8-6-12-24(15-20)18-17(7-5-9-21-18)19(25)23-10-3-4-11-23/h5,7,9,16,22H,2-4,6,8,10-15H2,1H3
InChIKeyZXIVMGPHTNTAFR-UHFFFAOYSA-N
XLogP1.38
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]piperidin-4-yl]methanesulfonamide
CID 135110737
[2-(1-oxa-8-azaspiro[4.5]decan-3-ylamino)-3-pyridinyl]-pyrrolidin-1-ylmethanone;dihydrochloride
CID 154916328
1-[4-(2-piperidin-1-ylpyridine-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 56813825
ethyl 4-(2-pyrrolidin-1-ylpyridine-3-carbonyl)piperazine-1-carboxylate
CID 84574983
(2-methylfuran-3-yl)-[(3R,5S)-3-[(6-methylpyridazin-3-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97489434
(5-methylpyrazin-2-yl)-[(3R,5R)-3-(pyridin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97489283
[2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 72918907
(2,2-dimethylmorpholin-4-yl)-(2-piperidin-1-yl-3-pyridinyl)methanone
CID 56813848
[4-(methylaminomethyl)piperidin-1-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone;dihydrochloride
CID 119545764
(2,6-dimethylmorpholin-4-yl)-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 134016503
N-(3-fluoro-2-pyridinyl)-9-propylsulfonyl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131661660
furan-2-yl-[(3R,5R)-3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97371695

Frequently Asked Questions

What is the IUPAC name of N-[9-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]ethanesulfonamide?
The IUPAC name of N-[9-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]ethanesulfonamide (CID 131682700) is N-[9-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]ethanesulfonamide.
What is the SMILES notation for N-[9-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]ethanesulfonamide?
The canonical SMILES for N-[9-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]ethanesulfonamide is CCS(=O)(=O)NC1COC2(CCCN(c3ncccc3C(=O)N3CCCC3)C2)C1.
What is the InChIKey of N-[9-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]ethanesulfonamide?
The InChIKey is ZXIVMGPHTNTAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4S/c1-2-29(26,27)22-16-13-20(28-14-16)8-6-12-24(15-20)18-17(7-5-9-21-18)19(25)23-10-3-4-11-23/h5,7,9,16,22H,2-4,6,8,10-15H2,1H3.
What are the key properties of N-[9-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]ethanesulfonamide?
N-[9-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]ethanesulfonamide has a molecular weight of 422.55 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]ethanesulfonamide is sourced from PubChem (CID 131682700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).