(3S,3'R,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-5-(2-oxopiperidin-1-yl)-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

C38H48N6O6 — CID 23958267

IUPAC(3S,3'R,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-5-(2-oxopiperidin-1-yl)-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
SMILESC[C@@H]1[C@@H](C(C)(C)O)[C@H](CCn2cc(CCO)nn2)O[C@@]12C(=O)N(Cc1ccc(N3CCCCC3=O)cc1)c1ccc(N3CCCCC3=O)cc12
InChIInChI=1S/C38H48N6O6/c1-25-35(37(2,3)49)32(16-20-41-24-27(17-21-45)39-40-41)50-38(25)30-22-29(43-19-7-5-9-34(43)47)14-15-31(30)44(36(38)48)23-26-10-12-28(13-11-26)42-18-6-4-8-33(42)46/h10-15,22,24-25,32,35,45,49H,4-9,16-21,23H2,1-3H3/t25-,32+,35-,38+/m1/s1
InChIKeyVSGIGSZCJRVNEQ-XBYGQDLZSA-N
MW684.84 g/mol
LogP4.10
Rot. Bonds10

About (3S,3'R,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-5-(2-oxopiperidin-1-yl)-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

(3S,3'R,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-5-(2-oxopiperidin-1-yl)-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23958267) has the molecular formula C38H48N6O6 and a molecular weight of 684.84 g/mol. Its IUPAC name is (3S,3'R,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-5-(2-oxopiperidin-1-yl)-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

Compound Name(3S,3'R,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-5-(2-oxopiperidin-1-yl)-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
PubChem CID23958267
Molecular FormulaC38H48N6O6
Molecular Weight684.84 g/mol
Exact Mass684.36
IUPAC Name(3S,3'R,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-5-(2-oxopiperidin-1-yl)-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
SMILESC[C@@H]1[C@@H](C(C)(C)O)[C@H](CCn2cc(CCO)nn2)O[C@@]12C(=O)N(Cc1ccc(N3CCCCC3=O)cc1)c1ccc(N3CCCCC3=O)cc12
InChIInChI=1S/C38H48N6O6/c1-25-35(37(2,3)49)32(16-20-41-24-27(17-21-45)39-40-41)50-38(25)30-22-29(43-19-7-5-9-34(43)47)14-15-31(30)44(36(38)48)23-26-10-12-28(13-11-26)42-18-6-4-8-33(42)46/h10-15,22,24-25,32,35,45,49H,4-9,16-21,23H2,1-3H3/t25-,32+,35-,38+/m1/s1
InChIKeyVSGIGSZCJRVNEQ-XBYGQDLZSA-N
XLogP4.10
TPSA141.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.84
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S,3'R,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-5-(2-oxopiperidin-1-yl)-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one with MolForge

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Related Compounds

(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxoazocan-1-yl)-1-[[4-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23758235
(3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopiperidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
CID 23986130
(3S,3'R,4'S,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23986179
(3R,3'S,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23930571
(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-1-[[4-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23929487
(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-methoxy-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23758889
(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopiperidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
CID 23900260
(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopyrrolidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
CID 23956391
(3R,3'R,4'S,5'R)-5-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23956996
(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-methoxy-3'-methyl-1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23901489
(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-nitro-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23845345
(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopiperidin-1-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one
CID 23815594

Frequently Asked Questions

What is the IUPAC name of (3S,3'R,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-5-(2-oxopiperidin-1-yl)-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?
The IUPAC name of (3S,3'R,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-5-(2-oxopiperidin-1-yl)-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (CID 23958267) is (3S,3'R,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-5-(2-oxopiperidin-1-yl)-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.
What is the SMILES notation for (3S,3'R,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-5-(2-oxopiperidin-1-yl)-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?
The canonical SMILES for (3S,3'R,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-5-(2-oxopiperidin-1-yl)-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is C[C@@H]1[C@@H](C(C)(C)O)[C@H](CCn2cc(CCO)nn2)O[C@@]12C(=O)N(Cc1ccc(N3CCCCC3=O)cc1)c1ccc(N3CCCCC3=O)cc12.
What is the InChIKey of (3S,3'R,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-5-(2-oxopiperidin-1-yl)-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?
The InChIKey is VSGIGSZCJRVNEQ-XBYGQDLZSA-N. The full InChI is InChI=1S/C38H48N6O6/c1-25-35(37(2,3)49)32(16-20-41-24-27(17-21-45)39-40-41)50-38(25)30-22-29(43-19-7-5-9-34(43)47)14-15-31(30)44(36(38)48)23-26-10-12-28(13-11-26)42-18-6-4-8-33(42)46/h10-15,22,24-25,32,35,45,49H,4-9,16-21,23H2,1-3H3/t25-,32+,35-,38+/m1/s1.
What are the key properties of (3S,3'R,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-5-(2-oxopiperidin-1-yl)-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?
(3S,3'R,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-5-(2-oxopiperidin-1-yl)-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 684.84 g/mol, XLogP of 4.10, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-5-(2-oxopiperidin-1-yl)-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23958267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).