(5R)-5-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidine-1-carbonyl]pyrrolidin-2-one

C23H33N3O3S — CID 169138961

IUPAC(5R)-5-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidine-1-carbonyl]pyrrolidin-2-one
SMILESCCc1cc2c(s1)CCO[C@@]21CCN(CC2CN(C(=O)[C@H]3CCC(=O)N3)C2)[C@@H](C)C1
InChIInChI=1S/C23H33N3O3S/c1-3-17-10-18-20(30-17)6-9-29-23(18)7-8-25(15(2)11-23)12-16-13-26(14-16)22(28)19-4-5-21(27)24-19/h10,15-16,19H,3-9,11-14H2,1-2H3,(H,24,27)/t15-,19+,23+/m0/s1
InChIKeyYBIIGYCGEFHFHY-FCORRRHLSA-N
MW431.60 g/mol
LogP2.30
Rot. Bonds4

About (5R)-5-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidine-1-carbonyl]pyrrolidin-2-one

(5R)-5-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidine-1-carbonyl]pyrrolidin-2-one (PubChem CID 169138961) has the molecular formula C23H33N3O3S and a molecular weight of 431.60 g/mol. Its IUPAC name is (5R)-5-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidine-1-carbonyl]pyrrolidin-2-one
PubChem CID169138961
Molecular FormulaC23H33N3O3S
Molecular Weight431.60 g/mol
Exact Mass431.22
IUPAC Name(5R)-5-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidine-1-carbonyl]pyrrolidin-2-one
SMILESCCc1cc2c(s1)CCO[C@@]21CCN(CC2CN(C(=O)[C@H]3CCC(=O)N3)C2)[C@@H](C)C1
InChIInChI=1S/C23H33N3O3S/c1-3-17-10-18-20(30-17)6-9-29-23(18)7-8-25(15(2)11-23)12-16-13-26(14-16)22(28)19-4-5-21(27)24-19/h10,15-16,19H,3-9,11-14H2,1-2H3,(H,24,27)/t15-,19+,23+/m0/s1
InChIKeyYBIIGYCGEFHFHY-FCORRRHLSA-N
XLogP2.30
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5R)-5-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidine-1-carbonyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidine-1-carbonyl]pyrrolidin-2-one (CID 169138961) is (5R)-5-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidine-1-carbonyl]pyrrolidin-2-one is CCc1cc2c(s1)CCO[C@@]21CCN(CC2CN(C(=O)[C@H]3CCC(=O)N3)C2)[C@@H](C)C1.
What is the InChIKey of (5R)-5-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is YBIIGYCGEFHFHY-FCORRRHLSA-N. The full InChI is InChI=1S/C23H33N3O3S/c1-3-17-10-18-20(30-17)6-9-29-23(18)7-8-25(15(2)11-23)12-16-13-26(14-16)22(28)19-4-5-21(27)24-19/h10,15-16,19H,3-9,11-14H2,1-2H3,(H,24,27)/t15-,19+,23+/m0/s1.
What are the key properties of (5R)-5-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidine-1-carbonyl]pyrrolidin-2-one?
(5R)-5-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 431.60 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 169138961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).