6-[5-(benzylsulfonylmethyl)-2-pyridinyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]

C30H36N2O3S — CID 172786610

IUPAC6-[5-(benzylsulfonylmethyl)-2-pyridinyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESCC(C)(C)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5ccccc5)cn4)ccc3O2)CC1
InChIInChI=1S/C30H36N2O3S/c1-29(2,3)32-17-15-30(16-18-32)14-13-26-19-25(10-12-28(26)35-30)27-11-9-24(20-31-27)22-36(33,34)21-23-7-5-4-6-8-23/h4-12,19-20H,13-18,21-22H2,1-3H3
InChIKeyOZCNBEAZTIUJHE-UHFFFAOYSA-N
MW504.70 g/mol
LogP5.82
Rot. Bonds5

About 6-[5-(benzylsulfonylmethyl)-2-pyridinyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]

6-[5-(benzylsulfonylmethyl)-2-pyridinyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine] (PubChem CID 172786610) has the molecular formula C30H36N2O3S and a molecular weight of 504.70 g/mol. Its IUPAC name is 6-[5-(benzylsulfonylmethyl)-2-pyridinyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine].

Molecular Properties

Compound Name6-[5-(benzylsulfonylmethyl)-2-pyridinyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]
PubChem CID172786610
Molecular FormulaC30H36N2O3S
Molecular Weight504.70 g/mol
Exact Mass504.24
IUPAC Name6-[5-(benzylsulfonylmethyl)-2-pyridinyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESCC(C)(C)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5ccccc5)cn4)ccc3O2)CC1
InChIInChI=1S/C30H36N2O3S/c1-29(2,3)32-17-15-30(16-18-32)14-13-26-19-25(10-12-28(26)35-30)27-11-9-24(20-31-27)22-36(33,34)21-23-7-5-4-6-8-23/h4-12,19-20H,13-18,21-22H2,1-3H3
InChIKeyOZCNBEAZTIUJHE-UHFFFAOYSA-N
XLogP5.82
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.70
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(benzylsulfonylmethyl)-2-pyridinyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]?
The IUPAC name of 6-[5-(benzylsulfonylmethyl)-2-pyridinyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine] (CID 172786610) is 6-[5-(benzylsulfonylmethyl)-2-pyridinyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine].
What is the SMILES notation for 6-[5-(benzylsulfonylmethyl)-2-pyridinyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]?
The canonical SMILES for 6-[5-(benzylsulfonylmethyl)-2-pyridinyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine] is CC(C)(C)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5ccccc5)cn4)ccc3O2)CC1.
What is the InChIKey of 6-[5-(benzylsulfonylmethyl)-2-pyridinyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]?
The InChIKey is OZCNBEAZTIUJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O3S/c1-29(2,3)32-17-15-30(16-18-32)14-13-26-19-25(10-12-28(26)35-30)27-11-9-24(20-31-27)22-36(33,34)21-23-7-5-4-6-8-23/h4-12,19-20H,13-18,21-22H2,1-3H3.
What are the key properties of 6-[5-(benzylsulfonylmethyl)-2-pyridinyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]?
6-[5-(benzylsulfonylmethyl)-2-pyridinyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine] has a molecular weight of 504.70 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(benzylsulfonylmethyl)-2-pyridinyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine] is sourced from PubChem (CID 172786610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).