(3R)-1-(6-bromo-2'-methylsulfanylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-3-methylpiperidin-3-ol

C23H28BrN3O2S — CID 171640949

IUPAC(3R)-1-(6-bromo-2'-methylsulfanylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-3-methylpiperidin-3-ol
SMILESCSc1nc2c(c(N3CCC[C@@](C)(O)C3)n1)COC1(CCCc3ccc(Br)cc31)C2
InChIInChI=1S/C23H28BrN3O2S/c1-22(28)8-4-10-27(14-22)20-17-13-29-23(12-19(17)25-21(26-20)30-2)9-3-5-15-6-7-16(24)11-18(15)23/h6-7,11,28H,3-5,8-10,12-14H2,1-2H3/t22-,23?/m1/s1
InChIKeyYDZSBBYSCHOOIG-WTQRLHSKSA-N
MW490.47 g/mol
LogP4.62
Rot. Bonds2

About (3R)-1-(6-bromo-2'-methylsulfanylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-3-methylpiperidin-3-ol

(3R)-1-(6-bromo-2'-methylsulfanylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-3-methylpiperidin-3-ol (PubChem CID 171640949) has the molecular formula C23H28BrN3O2S and a molecular weight of 490.47 g/mol. Its IUPAC name is (3R)-1-(6-bromo-2'-methylsulfanylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-3-methylpiperidin-3-ol.

Molecular Properties

Compound Name(3R)-1-(6-bromo-2'-methylsulfanylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-3-methylpiperidin-3-ol
PubChem CID171640949
Molecular FormulaC23H28BrN3O2S
Molecular Weight490.47 g/mol
Exact Mass489.11
IUPAC Name(3R)-1-(6-bromo-2'-methylsulfanylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-3-methylpiperidin-3-ol
SMILESCSc1nc2c(c(N3CCC[C@@](C)(O)C3)n1)COC1(CCCc3ccc(Br)cc31)C2
InChIInChI=1S/C23H28BrN3O2S/c1-22(28)8-4-10-27(14-22)20-17-13-29-23(12-19(17)25-21(26-20)30-2)9-3-5-15-6-7-16(24)11-18(15)23/h6-7,11,28H,3-5,8-10,12-14H2,1-2H3/t22-,23?/m1/s1
InChIKeyYDZSBBYSCHOOIG-WTQRLHSKSA-N
XLogP4.62
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.47
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-1-(6-bromo-2'-methylsulfanylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-3-methylpiperidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(6-bromo-2'-methylsulfanylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-3-methylpiperidin-3-ol?
The IUPAC name of (3R)-1-(6-bromo-2'-methylsulfanylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-3-methylpiperidin-3-ol (CID 171640949) is (3R)-1-(6-bromo-2'-methylsulfanylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-3-methylpiperidin-3-ol.
What is the SMILES notation for (3R)-1-(6-bromo-2'-methylsulfanylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-3-methylpiperidin-3-ol?
The canonical SMILES for (3R)-1-(6-bromo-2'-methylsulfanylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-3-methylpiperidin-3-ol is CSc1nc2c(c(N3CCC[C@@](C)(O)C3)n1)COC1(CCCc3ccc(Br)cc31)C2.
What is the InChIKey of (3R)-1-(6-bromo-2'-methylsulfanylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-3-methylpiperidin-3-ol?
The InChIKey is YDZSBBYSCHOOIG-WTQRLHSKSA-N. The full InChI is InChI=1S/C23H28BrN3O2S/c1-22(28)8-4-10-27(14-22)20-17-13-29-23(12-19(17)25-21(26-20)30-2)9-3-5-15-6-7-16(24)11-18(15)23/h6-7,11,28H,3-5,8-10,12-14H2,1-2H3/t22-,23?/m1/s1.
What are the key properties of (3R)-1-(6-bromo-2'-methylsulfanylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-3-methylpiperidin-3-ol?
(3R)-1-(6-bromo-2'-methylsulfanylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-3-methylpiperidin-3-ol has a molecular weight of 490.47 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(6-bromo-2'-methylsulfanylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-3-methylpiperidin-3-ol is sourced from PubChem (CID 171640949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).