[(3aS,6aS)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrol-3a-yl]-(2-pyrazin-2-ylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone;hydrochloride

C22H27ClN4O3S — CID 171708435

IUPAC[(3aS,6aS)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrol-3a-yl]-(2-pyrazin-2-ylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone;hydrochloride
SMILESCl.O=C(N1CCC2(CC1)OCCc1sc(-c3cnccn3)cc12)[C@]12CNC[C@H]1COC2
InChIInChI=1S/C22H26N4O3S.ClH/c27-20(21-13-24-10-15(21)12-28-14-21)26-6-2-22(3-7-26)16-9-19(17-11-23-4-5-25-17)30-18(16)1-8-29-22;/h4-5,9,11,15,24H,1-3,6-8,10,12-14H2;1H/t15-,21-;/m0./s1
InChIKeyYTQZWAFCLMZNCU-NVJCMEIXSA-N
MW463.00 g/mol
LogP2.25
Rot. Bonds2

About [(3aS,6aS)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrol-3a-yl]-(2-pyrazin-2-ylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone;hydrochloride

[(3aS,6aS)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrol-3a-yl]-(2-pyrazin-2-ylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone;hydrochloride (PubChem CID 171708435) has the molecular formula C22H27ClN4O3S and a molecular weight of 463.00 g/mol. Its IUPAC name is [(3aS,6aS)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrol-3a-yl]-(2-pyrazin-2-ylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3aS,6aS)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrol-3a-yl]-(2-pyrazin-2-ylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone;hydrochloride
PubChem CID171708435
Molecular FormulaC22H27ClN4O3S
Molecular Weight463.00 g/mol
Exact Mass462.15
IUPAC Name[(3aS,6aS)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrol-3a-yl]-(2-pyrazin-2-ylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone;hydrochloride
SMILESCl.O=C(N1CCC2(CC1)OCCc1sc(-c3cnccn3)cc12)[C@]12CNC[C@H]1COC2
InChIInChI=1S/C22H26N4O3S.ClH/c27-20(21-13-24-10-15(21)12-28-14-21)26-6-2-22(3-7-26)16-9-19(17-11-23-4-5-25-17)30-18(16)1-8-29-22;/h4-5,9,11,15,24H,1-3,6-8,10,12-14H2;1H/t15-,21-;/m0./s1
InChIKeyYTQZWAFCLMZNCU-NVJCMEIXSA-N
XLogP2.25
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.00
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3aS,6aS)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrol-3a-yl]-(2-pyrazin-2-ylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrol-3a-yl]-(2-pyrazin-2-ylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone;hydrochloride?
The IUPAC name of [(3aS,6aS)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrol-3a-yl]-(2-pyrazin-2-ylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone;hydrochloride (CID 171708435) is [(3aS,6aS)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrol-3a-yl]-(2-pyrazin-2-ylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone;hydrochloride.
What is the SMILES notation for [(3aS,6aS)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrol-3a-yl]-(2-pyrazin-2-ylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone;hydrochloride?
The canonical SMILES for [(3aS,6aS)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrol-3a-yl]-(2-pyrazin-2-ylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone;hydrochloride is Cl.O=C(N1CCC2(CC1)OCCc1sc(-c3cnccn3)cc12)[C@]12CNC[C@H]1COC2.
What is the InChIKey of [(3aS,6aS)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrol-3a-yl]-(2-pyrazin-2-ylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone;hydrochloride?
The InChIKey is YTQZWAFCLMZNCU-NVJCMEIXSA-N. The full InChI is InChI=1S/C22H26N4O3S.ClH/c27-20(21-13-24-10-15(21)12-28-14-21)26-6-2-22(3-7-26)16-9-19(17-11-23-4-5-25-17)30-18(16)1-8-29-22;/h4-5,9,11,15,24H,1-3,6-8,10,12-14H2;1H/t15-,21-;/m0./s1.
What are the key properties of [(3aS,6aS)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrol-3a-yl]-(2-pyrazin-2-ylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone;hydrochloride?
[(3aS,6aS)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrol-3a-yl]-(2-pyrazin-2-ylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone;hydrochloride has a molecular weight of 463.00 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrol-3a-yl]-(2-pyrazin-2-ylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone;hydrochloride is sourced from PubChem (CID 171708435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).