1'-tert-butyl-6-[4-[(3-methyloxetan-3-yl)methylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]

C29H39NO4S — CID 172695405

IUPAC1'-tert-butyl-6-[4-[(3-methyloxetan-3-yl)methylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESCC1(CS(=O)(=O)Cc2ccc(-c3ccc4c(c3)CCC3(CCN(C(C)(C)C)CC3)O4)cc2)COC1
InChIInChI=1S/C29H39NO4S/c1-27(2,3)30-15-13-29(14-16-30)12-11-25-17-24(9-10-26(25)34-29)23-7-5-22(6-8-23)18-35(31,32)21-28(4)19-33-20-28/h5-10,17H,11-16,18-21H2,1-4H3
InChIKeyCGFQDVAAEINDTP-UHFFFAOYSA-N
MW497.70 g/mol
LogP5.26
Rot. Bonds5

About 1'-tert-butyl-6-[4-[(3-methyloxetan-3-yl)methylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]

1'-tert-butyl-6-[4-[(3-methyloxetan-3-yl)methylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] (PubChem CID 172695405) has the molecular formula C29H39NO4S and a molecular weight of 497.70 g/mol. Its IUPAC name is 1'-tert-butyl-6-[4-[(3-methyloxetan-3-yl)methylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine].

Molecular Properties

Compound Name1'-tert-butyl-6-[4-[(3-methyloxetan-3-yl)methylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
PubChem CID172695405
Molecular FormulaC29H39NO4S
Molecular Weight497.70 g/mol
Exact Mass497.26
IUPAC Name1'-tert-butyl-6-[4-[(3-methyloxetan-3-yl)methylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESCC1(CS(=O)(=O)Cc2ccc(-c3ccc4c(c3)CCC3(CCN(C(C)(C)C)CC3)O4)cc2)COC1
InChIInChI=1S/C29H39NO4S/c1-27(2,3)30-15-13-29(14-16-30)12-11-25-17-24(9-10-26(25)34-29)23-7-5-22(6-8-23)18-35(31,32)21-28(4)19-33-20-28/h5-10,17H,11-16,18-21H2,1-4H3
InChIKeyCGFQDVAAEINDTP-UHFFFAOYSA-N
XLogP5.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.70
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-tert-butyl-6-[4-[(3-methyloxetan-3-yl)methylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]?
The IUPAC name of 1'-tert-butyl-6-[4-[(3-methyloxetan-3-yl)methylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] (CID 172695405) is 1'-tert-butyl-6-[4-[(3-methyloxetan-3-yl)methylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine].
What is the SMILES notation for 1'-tert-butyl-6-[4-[(3-methyloxetan-3-yl)methylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]?
The canonical SMILES for 1'-tert-butyl-6-[4-[(3-methyloxetan-3-yl)methylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] is CC1(CS(=O)(=O)Cc2ccc(-c3ccc4c(c3)CCC3(CCN(C(C)(C)C)CC3)O4)cc2)COC1.
What is the InChIKey of 1'-tert-butyl-6-[4-[(3-methyloxetan-3-yl)methylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]?
The InChIKey is CGFQDVAAEINDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO4S/c1-27(2,3)30-15-13-29(14-16-30)12-11-25-17-24(9-10-26(25)34-29)23-7-5-22(6-8-23)18-35(31,32)21-28(4)19-33-20-28/h5-10,17H,11-16,18-21H2,1-4H3.
What are the key properties of 1'-tert-butyl-6-[4-[(3-methyloxetan-3-yl)methylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]?
1'-tert-butyl-6-[4-[(3-methyloxetan-3-yl)methylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] has a molecular weight of 497.70 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-tert-butyl-6-[4-[(3-methyloxetan-3-yl)methylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] is sourced from PubChem (CID 172695405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).