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

C45H49N7O5 — CID 23930248

About 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

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 (PubChem CID 23930248) has the molecular formula C45H49N7O5 and a molecular weight of 767.93 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 23930248
• Molecular Formula: C45H49N7O5
• Molecular Weight: 767.93 g/mol
• Exact Mass: 767.38
• IUPAC Name: 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
• SMILES: COc1ccc2c(c1)[C@@](O)([C@H](C)/C=C/CCn1cc(C(CO)c3ccccc3)nn1)C(=O)N2Cc1ccc(N2CN(c3ccccc3)C3(CCNCC3)C2=O)cc1
• InChI: InChI=1S/C45H49N7O5/c1-32(11-9-10-26-49-29-40(47-48-49)38(30-53)34-12-5-3-6-13-34)45(56)39-27-37(57-2)20-21-41(39)50(43(45)55)28-33-16-18-35(19-17-33)51-31-52(36-14-7-4-8-15-36)44(42(51)54)22-24-46-25-23-44/h3-9,11-21,27,29,32,38,46,53,56H,10,22-26,28,30-31H2,1-2H3/b11-9+/t32-,38?,45+/m1/s1
• InChIKey: ZWAXBERHTOSDTR-AHEWBOPCSA-N
• XLogP: 5.36
• TPSA: 136.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.93
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc2c(c1)[C@@](O)([C@H](C)/C=C/CCn1cc(C(CO)c3ccccc3)nn1)C(=O)N2Cc1ccc(N2CN(c3ccccc3)C3(CCNCC3)C2=O)cc1.

What is the InChIKey of 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?

The InChIKey is ZWAXBERHTOSDTR-AHEWBOPCSA-N. The full InChI is InChI=1S/C45H49N7O5/c1-32(11-9-10-26-49-29-40(47-48-49)38(30-53)34-12-5-3-6-13-34)45(56)39-27-37(57-2)20-21-41(39)50(43(45)55)28-33-16-18-35(19-17-33)51-31-52(36-14-7-4-8-15-36)44(42(51)54)22-24-46-25-23-44/h3-9,11-21,27,29,32,38,46,53,56H,10,22-26,28,30-31H2,1-2H3/b11-9+/t32-,38?,45+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 767.93 g/mol, XLogP of 5.36, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 23930248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).