(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(1-oxophthalazin-2-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one

C38H42N6O5Si — CID 23900252

About (3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(1-oxophthalazin-2-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one

(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(1-oxophthalazin-2-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23900252) has the molecular formula C38H42N6O5Si and a molecular weight of 690.88 g/mol. Its IUPAC name is (3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(1-oxophthalazin-2-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(1-oxophthalazin-2-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23900252
• Molecular Formula: C38H42N6O5Si
• Molecular Weight: 690.88 g/mol
• Exact Mass: 690.30
• IUPAC Name: (3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(1-oxophthalazin-2-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
• SMILES: C=CCN1C(=O)[C@]2(O[C@H](CCn3cc(CCO)nn3)[C@@H]([Si](C)(C)c3ccc(OC)cc3)[C@@H]2C)c2cc(-n3ncc4ccccc4c3=O)ccc21
• InChI: InChI=1S/C38H42N6O5Si/c1-6-19-43-33-16-11-28(44-36(46)31-10-8-7-9-26(31)23-39-44)22-32(33)38(37(43)47)25(2)35(50(4,5)30-14-12-29(48-3)13-15-30)34(49-38)17-20-42-24-27(18-21-45)40-41-42/h6-16,22-25,34-35,45H,1,17-21H2,2-5H3/t25-,34+,35-,38+/m0/s1
• InChIKey: UJYIACVBGPSZKA-GKMXLSCPSA-N
• XLogP: 4.36
• TPSA: 124.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.88
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(1-oxophthalazin-2-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(1-oxophthalazin-2-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one (CID 23900252) is (3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(1-oxophthalazin-2-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one.

What is the SMILES notation for (3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(1-oxophthalazin-2-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(1-oxophthalazin-2-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one is C=CCN1C(=O)[C@]2(O[C@H](CCn3cc(CCO)nn3)[C@@H]([Si](C)(C)c3ccc(OC)cc3)[C@@H]2C)c2cc(-n3ncc4ccccc4c3=O)ccc21.

What is the InChIKey of (3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(1-oxophthalazin-2-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?

The InChIKey is UJYIACVBGPSZKA-GKMXLSCPSA-N. The full InChI is InChI=1S/C38H42N6O5Si/c1-6-19-43-33-16-11-28(44-36(46)31-10-8-7-9-26(31)23-39-44)22-32(33)38(37(43)47)25(2)35(50(4,5)30-14-12-29(48-3)13-15-30)34(49-38)17-20-42-24-27(18-21-45)40-41-42/h6-16,22-25,34-35,45H,1,17-21H2,2-5H3/t25-,34+,35-,38+/m0/s1.

What are the key properties of (3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(1-oxophthalazin-2-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?

(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(1-oxophthalazin-2-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 690.88 g/mol, XLogP of 4.36, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(1-oxophthalazin-2-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23900252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).