1'-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]

C25H30N2O2S — CID 127053487

IUPAC1'-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
SMILESCOc1ccc(-n2c(C)cc(CN3CCC4(CC3)OCCc3sccc34)c2C)cc1
InChIInChI=1S/C25H30N2O2S/c1-18-16-20(19(2)27(18)21-4-6-22(28-3)7-5-21)17-26-12-10-25(11-13-26)23-9-15-30-24(23)8-14-29-25/h4-7,9,15-16H,8,10-14,17H2,1-3H3
InChIKeySKYPEZIEIFQUKV-UHFFFAOYSA-N
MW422.59 g/mol
LogP5.23
Rot. Bonds4

About 1'-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]

1'-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] (PubChem CID 127053487) has the molecular formula C25H30N2O2S and a molecular weight of 422.59 g/mol. Its IUPAC name is 1'-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine].

Molecular Properties

Compound Name1'-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
PubChem CID127053487
Molecular FormulaC25H30N2O2S
Molecular Weight422.59 g/mol
Exact Mass422.20
IUPAC Name1'-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
SMILESCOc1ccc(-n2c(C)cc(CN3CCC4(CC3)OCCc3sccc34)c2C)cc1
InChIInChI=1S/C25H30N2O2S/c1-18-16-20(19(2)27(18)21-4-6-22(28-3)7-5-21)17-26-12-10-25(11-13-26)23-9-15-30-24(23)8-14-29-25/h4-7,9,15-16H,8,10-14,17H2,1-3H3
InChIKeySKYPEZIEIFQUKV-UHFFFAOYSA-N
XLogP5.23
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.59
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The IUPAC name of 1'-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] (CID 127053487) is 1'-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine].
What is the SMILES notation for 1'-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The canonical SMILES for 1'-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] is COc1ccc(-n2c(C)cc(CN3CCC4(CC3)OCCc3sccc34)c2C)cc1.
What is the InChIKey of 1'-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The InChIKey is SKYPEZIEIFQUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2S/c1-18-16-20(19(2)27(18)21-4-6-22(28-3)7-5-21)17-26-12-10-25(11-13-26)23-9-15-30-24(23)8-14-29-25/h4-7,9,15-16H,8,10-14,17H2,1-3H3.
What are the key properties of 1'-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
1'-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] has a molecular weight of 422.59 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] is sourced from PubChem (CID 127053487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).