[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[4-(1H-1,2,4-triazol-4-ium-4-yl)piperidin-1-yl]methanone

C21H29N5O3+2 — CID 58549347

About [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[4-(1H-1,2,4-triazol-4-ium-4-yl)piperidin-1-yl]methanone

[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[4-(1H-1,2,4-triazol-4-ium-4-yl)piperidin-1-yl]methanone (PubChem CID 58549347) has the molecular formula C21H29N5O3+2 and a molecular weight of 399.50 g/mol. Its IUPAC name is [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[4-(1H-1,2,4-triazol-4-ium-4-yl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[4-(1H-1,2,4-triazol-4-ium-4-yl)piperidin-1-yl]methanone
• PubChem CID: 58549347
• Molecular Formula: C21H29N5O3+2
• Molecular Weight: 399.50 g/mol
• Exact Mass: 399.23
• IUPAC Name: [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[4-(1H-1,2,4-triazol-4-ium-4-yl)piperidin-1-yl]methanone
• SMILES: COc1cccc2c1OCC[C@]21C[NH2+]C[C@H]1C(=O)N1CCC([n+]2cn[nH]c2)CC1
• InChI: InChI=1S/C21H27N5O3/c1-28-18-4-2-3-16-19(18)29-10-7-21(16)12-22-11-17(21)20(27)25-8-5-15(6-9-25)26-13-23-24-14-26/h2-4,13-15,17,22H,5-12H2,1H3/p+2/t17-,21-/m0/s1
• InChIKey: QPEMAZWNAIVZAX-UWJYYQICSA-P
• XLogP: -0.22
• TPSA: 87.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.50
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[4-(1H-1,2,4-triazol-4-ium-4-yl)piperidin-1-yl]methanone?

The IUPAC name of [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[4-(1H-1,2,4-triazol-4-ium-4-yl)piperidin-1-yl]methanone (CID 58549347) is [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[4-(1H-1,2,4-triazol-4-ium-4-yl)piperidin-1-yl]methanone.

What is the SMILES notation for [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[4-(1H-1,2,4-triazol-4-ium-4-yl)piperidin-1-yl]methanone?

The canonical SMILES for [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[4-(1H-1,2,4-triazol-4-ium-4-yl)piperidin-1-yl]methanone is COc1cccc2c1OCC[C@]21C[NH2+]C[C@H]1C(=O)N1CCC([n+]2cn[nH]c2)CC1.

What is the InChIKey of [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[4-(1H-1,2,4-triazol-4-ium-4-yl)piperidin-1-yl]methanone?

The InChIKey is QPEMAZWNAIVZAX-UWJYYQICSA-P. The full InChI is InChI=1S/C21H27N5O3/c1-28-18-4-2-3-16-19(18)29-10-7-21(16)12-22-11-17(21)20(27)25-8-5-15(6-9-25)26-13-23-24-14-26/h2-4,13-15,17,22H,5-12H2,1H3/p+2/t17-,21-/m0/s1.

What are the key properties of [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[4-(1H-1,2,4-triazol-4-ium-4-yl)piperidin-1-yl]methanone?

[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[4-(1H-1,2,4-triazol-4-ium-4-yl)piperidin-1-yl]methanone has a molecular weight of 399.50 g/mol, XLogP of -0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[4-(1H-1,2,4-triazol-4-ium-4-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 58549347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).