3-[3-[[(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C44H46ClN7O4 — CID 23817730

IUPAC3-[3-[[(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESC[C@@H](/C=C/CCn1cc(C(CO)c2ccccc2)nn1)[C@]1(O)C(=O)N(Cc2cccc(N3CN(c4ccccc4)C4(CCNCC4)C3=O)c2)c2ccc(Cl)cc21
InChIInChI=1S/C44H46ClN7O4/c1-31(11-8-9-24-49-28-39(47-48-49)37(29-53)33-13-4-2-5-14-33)44(56)38-26-34(45)18-19-40(38)50(42(44)55)27-32-12-10-17-36(25-32)51-30-52(35-15-6-3-7-16-35)43(41(51)54)20-22-46-23-21-43/h2-8,10-19,25-26,28,31,37,46,53,56H,9,20-24,27,29-30H2,1H3/b11-8+/t31-,37?,44+/m0/s1
InChIKeyFZVJAELFUOTVLA-YPNLZXGDSA-N
MW772.35 g/mol
LogP6.01
Rot. Bonds12

About 3-[3-[[(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

3-[3-[[(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 23817730) has the molecular formula C44H46ClN7O4 and a molecular weight of 772.35 g/mol. Its IUPAC name is 3-[3-[[(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name3-[3-[[(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID23817730
Molecular FormulaC44H46ClN7O4
Molecular Weight772.35 g/mol
Exact Mass771.33
IUPAC Name3-[3-[[(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESC[C@@H](/C=C/CCn1cc(C(CO)c2ccccc2)nn1)[C@]1(O)C(=O)N(Cc2cccc(N3CN(c4ccccc4)C4(CCNCC4)C3=O)c2)c2ccc(Cl)cc21
InChIInChI=1S/C44H46ClN7O4/c1-31(11-8-9-24-49-28-39(47-48-49)37(29-53)33-13-4-2-5-14-33)44(56)38-26-34(45)18-19-40(38)50(42(44)55)27-32-12-10-17-36(25-32)51-30-52(35-15-6-3-7-16-35)43(41(51)54)20-22-46-23-21-43/h2-8,10-19,25-26,28,31,37,46,53,56H,9,20-24,27,29-30H2,1H3/b11-8+/t31-,37?,44+/m0/s1
InChIKeyFZVJAELFUOTVLA-YPNLZXGDSA-N
XLogP6.01
TPSA127.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.35
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[3-[[(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one with MolForge

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Related Compounds

3-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 23846333
3-[4-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 23759882
3-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 23930248
(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-[(3-iodophenyl)methyl]indol-2-one
CID 23902110
(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one
CID 23846429
(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one
CID 23759987
(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one
CID 23985906
(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one
CID 23930138
4-[4-[[(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1,4-benzoxazin-3-one
CID 23846320
(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one
CID 23930259
2-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-1H-indazol-3-one
CID 23817733
2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-[[3-(1-oxophthalazin-2-yl)phenyl]methyl]indol-5-yl]phthalazin-1-one
CID 23985727

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 3-[3-[[(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 23817730) is 3-[3-[[(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 3-[3-[[(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 3-[3-[[(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is C[C@@H](/C=C/CCn1cc(C(CO)c2ccccc2)nn1)[C@]1(O)C(=O)N(Cc2cccc(N3CN(c4ccccc4)C4(CCNCC4)C3=O)c2)c2ccc(Cl)cc21.
What is the InChIKey of 3-[3-[[(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is FZVJAELFUOTVLA-YPNLZXGDSA-N. The full InChI is InChI=1S/C44H46ClN7O4/c1-31(11-8-9-24-49-28-39(47-48-49)37(29-53)33-13-4-2-5-14-33)44(56)38-26-34(45)18-19-40(38)50(42(44)55)27-32-12-10-17-36(25-32)51-30-52(35-15-6-3-7-16-35)43(41(51)54)20-22-46-23-21-43/h2-8,10-19,25-26,28,31,37,46,53,56H,9,20-24,27,29-30H2,1H3/b11-8+/t31-,37?,44+/m0/s1.
What are the key properties of 3-[3-[[(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
3-[3-[[(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 772.35 g/mol, XLogP of 6.01, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 23817730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).