1'-benzyl-1-(4-nitrophenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]

C24H24N2O3S — CID 56651875

IUPAC1'-benzyl-1-(4-nitrophenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]
SMILESO=[N+]([O-])c1ccc(-c2scc3c2CCOC32CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H24N2O3S/c27-26(28)20-8-6-19(7-9-20)23-21-10-15-29-24(22(21)17-30-23)11-13-25(14-12-24)16-18-4-2-1-3-5-18/h1-9,17H,10-16H2
InChIKeyCBLJDEYDWYIDTM-UHFFFAOYSA-N
MW420.53 g/mol
LogP5.39
Rot. Bonds4

About 1'-benzyl-1-(4-nitrophenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]

1'-benzyl-1-(4-nitrophenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine] (PubChem CID 56651875) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is 1'-benzyl-1-(4-nitrophenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine].

Molecular Properties

Compound Name1'-benzyl-1-(4-nitrophenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]
PubChem CID56651875
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC Name1'-benzyl-1-(4-nitrophenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]
SMILESO=[N+]([O-])c1ccc(-c2scc3c2CCOC32CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H24N2O3S/c27-26(28)20-8-6-19(7-9-20)23-21-10-15-29-24(22(21)17-30-23)11-13-25(14-12-24)16-18-4-2-1-3-5-18/h1-9,17H,10-16H2
InChIKeyCBLJDEYDWYIDTM-UHFFFAOYSA-N
XLogP5.39
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1'-Benzyl-6-methoxy-1-(4-nitrophenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]
CID 56652224
1'-Benzyl-1-phenylspiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]
CID 56651872
1'-Benzyl-5-methoxy-2-(4-nitrophenyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 70677249
1'-Benzyl-3-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 70677393
1-(2-Benzhydryloxyethyl)-4-[(5-nitrothiophen-3-yl)methyl]piperazine
CID 132464054
4-[[4-[(4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)methyl]piperazin-1-yl]methyl]aniline
CID 167437515
1-[(4-nitrophenyl)methyl]-4-[(4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)methyl]piperazine
CID 167437565
4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-(2-methylpropylsulfanyl)aniline
CID 169138745
N-[4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]phenyl]methanesulfonamide
CID 169138868
4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-methylsulfanylaniline
CID 169139359
N-tert-butylsulfanyl-4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]aniline
CID 169140513
1'-Phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 176134514

Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-1-(4-nitrophenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]?
The IUPAC name of 1'-benzyl-1-(4-nitrophenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine] (CID 56651875) is 1'-benzyl-1-(4-nitrophenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine].
What is the SMILES notation for 1'-benzyl-1-(4-nitrophenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]?
The canonical SMILES for 1'-benzyl-1-(4-nitrophenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine] is O=[N+]([O-])c1ccc(-c2scc3c2CCOC32CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1'-benzyl-1-(4-nitrophenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]?
The InChIKey is CBLJDEYDWYIDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S/c27-26(28)20-8-6-19(7-9-20)23-21-10-15-29-24(22(21)17-30-23)11-13-25(14-12-24)16-18-4-2-1-3-5-18/h1-9,17H,10-16H2.
What are the key properties of 1'-benzyl-1-(4-nitrophenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]?
1'-benzyl-1-(4-nitrophenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine] has a molecular weight of 420.53 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-1-(4-nitrophenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine] is sourced from PubChem (CID 56651875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).