(3R,3'S,5'S)-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

C26H33N5O4 — CID 23789122

About (3R,3'S,5'S)-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

(3R,3'S,5'S)-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 (PubChem CID 23789122) has the molecular formula C26H33N5O4 and a molecular weight of 479.58 g/mol. Its IUPAC name is (3R,3'S,5'S)-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.

Molecular Properties

• Compound Name: (3R,3'S,5'S)-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
• PubChem CID: 23789122
• Molecular Formula: C26H33N5O4
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.25
• IUPAC Name: (3R,3'S,5'S)-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
• SMILES: C=CCN1C(=O)[C@]2(O[C@H](CCn3cc(CCO)nn3)C[C@@H]2C)c2cc(N3CCCCC3=O)ccc21
• InChI: InChI=1S/C26H33N5O4/c1-3-11-31-23-8-7-20(30-12-5-4-6-24(30)33)16-22(23)26(25(31)34)18(2)15-21(35-26)9-13-29-17-19(10-14-32)27-28-29/h3,7-8,16-18,21,32H,1,4-6,9-15H2,2H3/t18-,21+,26+/m0/s1
• InChIKey: PTJNQVAOFACZQR-CNDUHNDJSA-N
• XLogP: 2.57
• TPSA: 100.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,3'S,5'S)-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?

The IUPAC name of (3R,3'S,5'S)-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 23789122) is (3R,3'S,5'S)-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.

What is the SMILES notation for (3R,3'S,5'S)-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?

The canonical SMILES for (3R,3'S,5'S)-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 is C=CCN1C(=O)[C@]2(O[C@H](CCn3cc(CCO)nn3)C[C@@H]2C)c2cc(N3CCCCC3=O)ccc21.

What is the InChIKey of (3R,3'S,5'S)-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?

The InChIKey is PTJNQVAOFACZQR-CNDUHNDJSA-N. The full InChI is InChI=1S/C26H33N5O4/c1-3-11-31-23-8-7-20(30-12-5-4-6-24(30)33)16-22(23)26(25(31)34)18(2)15-21(35-26)9-13-29-17-19(10-14-32)27-28-29/h3,7-8,16-18,21,32H,1,4-6,9-15H2,2H3/t18-,21+,26+/m0/s1.

What are the key properties of (3R,3'S,5'S)-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?

(3R,3'S,5'S)-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 has a molecular weight of 479.58 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'S,5'S)-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 is sourced from PubChem (CID 23789122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).