2,2-dimethylpropyl 6-[5-[(3-hydroxy-2,2-dimethylpropyl)sulfonylmethyl]-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

C30H42N2O6S — CID 71081403

IUPAC2,2-dimethylpropyl 6-[5-[(3-hydroxy-2,2-dimethylpropyl)sulfonylmethyl]-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)COC(=O)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)CC(C)(C)CO)cn4)ccc3O2)CC1
InChIInChI=1S/C30H42N2O6S/c1-28(2,3)20-37-27(34)32-14-12-30(13-15-32)11-10-24-16-23(7-9-26(24)38-30)25-8-6-22(17-31-25)18-39(35,36)21-29(4,5)19-33/h6-9,16-17,33H,10-15,18-21H2,1-5H3
InChIKeyZGQDRTQPCJISBA-UHFFFAOYSA-N
MW558.74 g/mol
LogP5.02
Rot. Bonds7

About 2,2-dimethylpropyl 6-[5-[(3-hydroxy-2,2-dimethylpropyl)sulfonylmethyl]-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

2,2-dimethylpropyl 6-[5-[(3-hydroxy-2,2-dimethylpropyl)sulfonylmethyl]-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 71081403) has the molecular formula C30H42N2O6S and a molecular weight of 558.74 g/mol. Its IUPAC name is 2,2-dimethylpropyl 6-[5-[(3-hydroxy-2,2-dimethylpropyl)sulfonylmethyl]-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl 6-[5-[(3-hydroxy-2,2-dimethylpropyl)sulfonylmethyl]-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
PubChem CID71081403
Molecular FormulaC30H42N2O6S
Molecular Weight558.74 g/mol
Exact Mass558.28
IUPAC Name2,2-dimethylpropyl 6-[5-[(3-hydroxy-2,2-dimethylpropyl)sulfonylmethyl]-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)COC(=O)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)CC(C)(C)CO)cn4)ccc3O2)CC1
InChIInChI=1S/C30H42N2O6S/c1-28(2,3)20-37-27(34)32-14-12-30(13-15-32)11-10-24-16-23(7-9-26(24)38-30)25-8-6-22(17-31-25)18-39(35,36)21-29(4,5)19-33/h6-9,16-17,33H,10-15,18-21H2,1-5H3
InChIKeyZGQDRTQPCJISBA-UHFFFAOYSA-N
XLogP5.02
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.74
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,2-dimethylpropyl 6-[5-[(3-hydroxy-2,2-dimethylpropyl)sulfonylmethyl]-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate with MolForge

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Related Compounds

(2R)-3-[[6-(1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-3-pyridinyl]methylsulfonyl]-2-methylpropan-1-ol
CID 152734153
6-[5-(benzylsulfonylmethyl)-2-pyridinyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172786610
1'-tert-butyl-6-[5-(3,3,3-trifluoropropylsulfonylmethyl)-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172808352
1'-propan-2-yl-6-[5-(propan-2-ylsulfonylmethyl)-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172816308
3-[[6-[1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]-3-pyridinyl]methylsulfonyl]propan-1-ol
CID 172861180
(1-methylcyclopropyl)methyl 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71617810
2-fluoroethyl 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71618142
1-cyclopropylethyl 6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71081530
(6-spiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl-3-pyridinyl)methanol
CID 149160605
tert-butyl 6-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71081547
(4,4-difluorocyclohexyl) 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71618407
6-[4-(benzylsulfonylmethyl)phenyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172738250

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 6-[5-[(3-hydroxy-2,2-dimethylpropyl)sulfonylmethyl]-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of 2,2-dimethylpropyl 6-[5-[(3-hydroxy-2,2-dimethylpropyl)sulfonylmethyl]-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (CID 71081403) is 2,2-dimethylpropyl 6-[5-[(3-hydroxy-2,2-dimethylpropyl)sulfonylmethyl]-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl 6-[5-[(3-hydroxy-2,2-dimethylpropyl)sulfonylmethyl]-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl 6-[5-[(3-hydroxy-2,2-dimethylpropyl)sulfonylmethyl]-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is CC(C)(C)COC(=O)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)CC(C)(C)CO)cn4)ccc3O2)CC1.
What is the InChIKey of 2,2-dimethylpropyl 6-[5-[(3-hydroxy-2,2-dimethylpropyl)sulfonylmethyl]-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is ZGQDRTQPCJISBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O6S/c1-28(2,3)20-37-27(34)32-14-12-30(13-15-32)11-10-24-16-23(7-9-26(24)38-30)25-8-6-22(17-31-25)18-39(35,36)21-29(4,5)19-33/h6-9,16-17,33H,10-15,18-21H2,1-5H3.
What are the key properties of 2,2-dimethylpropyl 6-[5-[(3-hydroxy-2,2-dimethylpropyl)sulfonylmethyl]-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
2,2-dimethylpropyl 6-[5-[(3-hydroxy-2,2-dimethylpropyl)sulfonylmethyl]-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 558.74 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 6-[5-[(3-hydroxy-2,2-dimethylpropyl)sulfonylmethyl]-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 71081403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).