(2-phenylpyrrolidin-1-yl)-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-ylmethanone

C22H26N2O2S — CID 163308963

IUPAC(2-phenylpyrrolidin-1-yl)-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-ylmethanone
SMILESO=C(c1cc2c(s1)CCOC21CCNCC1)N1CCCC1c1ccccc1
InChIInChI=1S/C22H26N2O2S/c25-21(24-13-4-7-18(24)16-5-2-1-3-6-16)20-15-17-19(27-20)8-14-26-22(17)9-11-23-12-10-22/h1-3,5-6,15,18,23H,4,7-14H2
InChIKeyHWBLWYRRGZOTDK-UHFFFAOYSA-N
MW382.53 g/mol
LogP3.88
Rot. Bonds2

About (2-phenylpyrrolidin-1-yl)-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-ylmethanone

(2-phenylpyrrolidin-1-yl)-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-ylmethanone (PubChem CID 163308963) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is (2-phenylpyrrolidin-1-yl)-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-ylmethanone.

Molecular Properties

Compound Name(2-phenylpyrrolidin-1-yl)-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-ylmethanone
PubChem CID163308963
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name(2-phenylpyrrolidin-1-yl)-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-ylmethanone
SMILESO=C(c1cc2c(s1)CCOC21CCNCC1)N1CCCC1c1ccccc1
InChIInChI=1S/C22H26N2O2S/c25-21(24-13-4-7-18(24)16-5-2-1-3-6-16)20-15-17-19(27-20)8-14-26-22(17)9-11-23-12-10-22/h1-3,5-6,15,18,23H,4,7-14H2
InChIKeyHWBLWYRRGZOTDK-UHFFFAOYSA-N
XLogP3.88
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-ylmethanone
CID 163311432
3-methyl-1-(2-methylpropyl)-4-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonyl)piperazin-2-one
CID 163314518
(4-methylpiperidin-4-yl)-(2-phenylpyrrolidin-1-yl)methanone
CID 63121925
(4,5-dibromothiophen-2-yl)-(2-phenylpyrrolidin-1-yl)methanone
CID 42932859
2-propyl-7-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 175641219
spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 162637655
N-(1,3-benzodioxol-5-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
CID 162626832
N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
CID 162638620
N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
CID 162635032
N-[(1S,3R)-3-hydroxycyclohexyl]-1'-(2-hydroxyethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
CID 170512571
1'-(3-phenoxypropanoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
CID 164691144
N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
CID 162637870

Frequently Asked Questions

What is the IUPAC name of (2-phenylpyrrolidin-1-yl)-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-ylmethanone?
The IUPAC name of (2-phenylpyrrolidin-1-yl)-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-ylmethanone (CID 163308963) is (2-phenylpyrrolidin-1-yl)-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-ylmethanone.
What is the SMILES notation for (2-phenylpyrrolidin-1-yl)-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-ylmethanone?
The canonical SMILES for (2-phenylpyrrolidin-1-yl)-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-ylmethanone is O=C(c1cc2c(s1)CCOC21CCNCC1)N1CCCC1c1ccccc1.
What is the InChIKey of (2-phenylpyrrolidin-1-yl)-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-ylmethanone?
The InChIKey is HWBLWYRRGZOTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c25-21(24-13-4-7-18(24)16-5-2-1-3-6-16)20-15-17-19(27-20)8-14-26-22(17)9-11-23-12-10-22/h1-3,5-6,15,18,23H,4,7-14H2.
What are the key properties of (2-phenylpyrrolidin-1-yl)-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-ylmethanone?
(2-phenylpyrrolidin-1-yl)-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-ylmethanone has a molecular weight of 382.53 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylpyrrolidin-1-yl)-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-ylmethanone is sourced from PubChem (CID 163308963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).