(2R)-3-[[6-(1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-3-pyridinyl]methylsulfonyl]-2-methylpropan-1-ol

C27H38N2O4S — CID 152734153

IUPAC(2R)-3-[[6-(1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-3-pyridinyl]methylsulfonyl]-2-methylpropan-1-ol
SMILESC[C@H](CO)CS(=O)(=O)Cc1ccc(-c2ccc3c(c2)CCC2(CCN(C(C)(C)C)CC2)O3)nc1
InChIInChI=1S/C27H38N2O4S/c1-20(17-30)18-34(31,32)19-21-5-7-24(28-16-21)22-6-8-25-23(15-22)9-10-27(33-25)11-13-29(14-12-27)26(2,3)4/h5-8,15-16,20,30H,9-14,17-19H2,1-4H3/t20-/m1/s1
InChIKeyZYFYSXVGAHKRQP-HXUWFJFHSA-N
MW486.68 g/mol
LogP4.25
Rot. Bonds6

About (2R)-3-[[6-(1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-3-pyridinyl]methylsulfonyl]-2-methylpropan-1-ol

(2R)-3-[[6-(1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-3-pyridinyl]methylsulfonyl]-2-methylpropan-1-ol (PubChem CID 152734153) has the molecular formula C27H38N2O4S and a molecular weight of 486.68 g/mol. Its IUPAC name is (2R)-3-[[6-(1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-3-pyridinyl]methylsulfonyl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name(2R)-3-[[6-(1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-3-pyridinyl]methylsulfonyl]-2-methylpropan-1-ol
PubChem CID152734153
Molecular FormulaC27H38N2O4S
Molecular Weight486.68 g/mol
Exact Mass486.26
IUPAC Name(2R)-3-[[6-(1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-3-pyridinyl]methylsulfonyl]-2-methylpropan-1-ol
SMILESC[C@H](CO)CS(=O)(=O)Cc1ccc(-c2ccc3c(c2)CCC2(CCN(C(C)(C)C)CC2)O3)nc1
InChIInChI=1S/C27H38N2O4S/c1-20(17-30)18-34(31,32)19-21-5-7-24(28-16-21)22-6-8-25-23(15-22)9-10-27(33-25)11-13-29(14-12-27)26(2,3)4/h5-8,15-16,20,30H,9-14,17-19H2,1-4H3/t20-/m1/s1
InChIKeyZYFYSXVGAHKRQP-HXUWFJFHSA-N
XLogP4.25
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.68
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[6-(1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-3-pyridinyl]methylsulfonyl]-2-methylpropan-1-ol?
The IUPAC name of (2R)-3-[[6-(1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-3-pyridinyl]methylsulfonyl]-2-methylpropan-1-ol (CID 152734153) is (2R)-3-[[6-(1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-3-pyridinyl]methylsulfonyl]-2-methylpropan-1-ol.
What is the SMILES notation for (2R)-3-[[6-(1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-3-pyridinyl]methylsulfonyl]-2-methylpropan-1-ol?
The canonical SMILES for (2R)-3-[[6-(1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-3-pyridinyl]methylsulfonyl]-2-methylpropan-1-ol is C[C@H](CO)CS(=O)(=O)Cc1ccc(-c2ccc3c(c2)CCC2(CCN(C(C)(C)C)CC2)O3)nc1.
What is the InChIKey of (2R)-3-[[6-(1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-3-pyridinyl]methylsulfonyl]-2-methylpropan-1-ol?
The InChIKey is ZYFYSXVGAHKRQP-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H38N2O4S/c1-20(17-30)18-34(31,32)19-21-5-7-24(28-16-21)22-6-8-25-23(15-22)9-10-27(33-25)11-13-29(14-12-27)26(2,3)4/h5-8,15-16,20,30H,9-14,17-19H2,1-4H3/t20-/m1/s1.
What are the key properties of (2R)-3-[[6-(1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-3-pyridinyl]methylsulfonyl]-2-methylpropan-1-ol?
(2R)-3-[[6-(1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-3-pyridinyl]methylsulfonyl]-2-methylpropan-1-ol has a molecular weight of 486.68 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[6-(1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-3-pyridinyl]methylsulfonyl]-2-methylpropan-1-ol is sourced from PubChem (CID 152734153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).