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

C44H46BrN7O4 — CID 23759882

IUPAC3-[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
SMILESC[C@@H](/C=C/CCn1cc(C(CO)c2ccccc2)nn1)[C@]1(O)C(=O)N(Cc2ccc(N3CN(c4ccccc4)C4(CCNCC4)C3=O)cc2)c2ccc(Br)cc21
InChIInChI=1S/C44H46BrN7O4/c1-31(10-8-9-25-49-28-39(47-48-49)37(29-53)33-11-4-2-5-12-33)44(56)38-26-34(45)17-20-40(38)50(42(44)55)27-32-15-18-35(19-16-32)51-30-52(36-13-6-3-7-14-36)43(41(51)54)21-23-46-24-22-43/h2-8,10-20,26,28,31,37,46,53,56H,9,21-25,27,29-30H2,1H3/b10-8+/t31-,37?,44+/m0/s1
InChIKeyYDUUXAQHFNYDEO-VRFRVOEDSA-N
MW816.80 g/mol
LogP6.11
Rot. Bonds12

About 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

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 (PubChem CID 23759882) has the molecular formula C44H46BrN7O4 and a molecular weight of 816.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID23759882
Molecular FormulaC44H46BrN7O4
Molecular Weight816.80 g/mol
Exact Mass815.28
IUPAC Name3-[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
SMILESC[C@@H](/C=C/CCn1cc(C(CO)c2ccccc2)nn1)[C@]1(O)C(=O)N(Cc2ccc(N3CN(c4ccccc4)C4(CCNCC4)C3=O)cc2)c2ccc(Br)cc21
InChIInChI=1S/C44H46BrN7O4/c1-31(10-8-9-25-49-28-39(47-48-49)37(29-53)33-11-4-2-5-12-33)44(56)38-26-34(45)17-20-40(38)50(42(44)55)27-32-15-18-35(19-16-32)51-30-52(36-13-6-3-7-14-36)43(41(51)54)21-23-46-24-22-43/h2-8,10-20,26,28,31,37,46,53,56H,9,21-25,27,29-30H2,1H3/b10-8+/t31-,37?,44+/m0/s1
InChIKeyYDUUXAQHFNYDEO-VRFRVOEDSA-N
XLogP6.11
TPSA127.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.80
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](/C=C/CCn1cc(C(CO)c2ccccc2)nn1)[C@]1(O)C(=O)N(Cc2ccc(N3CN(c4ccccc4)C4(CCNCC4)C3=O)cc2)c2ccc(Br)cc21.
What is the InChIKey of 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?
The InChIKey is YDUUXAQHFNYDEO-VRFRVOEDSA-N. The full InChI is InChI=1S/C44H46BrN7O4/c1-31(10-8-9-25-49-28-39(47-48-49)37(29-53)33-11-4-2-5-12-33)44(56)38-26-34(45)17-20-40(38)50(42(44)55)27-32-15-18-35(19-16-32)51-30-52(36-13-6-3-7-14-36)43(41(51)54)21-23-46-24-22-43/h2-8,10-20,26,28,31,37,46,53,56H,9,21-25,27,29-30H2,1H3/b10-8+/t31-,37?,44+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 816.80 g/mol, XLogP of 6.11, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23759882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).