(3S,3aR,6S,6aR)-6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine

C25H27N7O3 — CID 11867268

About (3S,3aR,6S,6aR)-6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine

(3S,3aR,6S,6aR)-6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine (PubChem CID 11867268) has the molecular formula C25H27N7O3 and a molecular weight of 473.54 g/mol. Its IUPAC name is (3S,3aR,6S,6aR)-6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine.

Molecular Properties

• Compound Name: (3S,3aR,6S,6aR)-6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
• PubChem CID: 11867268
• Molecular Formula: C25H27N7O3
• Molecular Weight: 473.54 g/mol
• Exact Mass: 473.22
• IUPAC Name: (3S,3aR,6S,6aR)-6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
• SMILES: c1ccc(CCCN[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2Oc2ccc(-n3ccnc3)cc2)cc1
• InChI: InChI=1S/C25H27N7O3/c1-2-5-18(6-3-1)7-4-12-27-21-15-33-24-22(16-34-23(21)24)32-25(28-29-30-32)35-20-10-8-19(9-11-20)31-14-13-26-17-31/h1-3,5-6,8-11,13-14,17,21-24,27H,4,7,12,15-16H2/t21-,22-,23+,24+/m0/s1
• InChIKey: VUIHQEZWQPSXMR-CJRSTVEYSA-N
• XLogP: 2.58
• TPSA: 101.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.54
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6S,6aR)-6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?

The IUPAC name of (3S,3aR,6S,6aR)-6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine (CID 11867268) is (3S,3aR,6S,6aR)-6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine.

What is the SMILES notation for (3S,3aR,6S,6aR)-6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?

The canonical SMILES for (3S,3aR,6S,6aR)-6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine is c1ccc(CCCN[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2Oc2ccc(-n3ccnc3)cc2)cc1.

What is the InChIKey of (3S,3aR,6S,6aR)-6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?

The InChIKey is VUIHQEZWQPSXMR-CJRSTVEYSA-N. The full InChI is InChI=1S/C25H27N7O3/c1-2-5-18(6-3-1)7-4-12-27-21-15-33-24-22(16-34-23(21)24)32-25(28-29-30-32)35-20-10-8-19(9-11-20)31-14-13-26-17-31/h1-3,5-6,8-11,13-14,17,21-24,27H,4,7,12,15-16H2/t21-,22-,23+,24+/m0/s1.

What are the key properties of (3S,3aR,6S,6aR)-6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?

(3S,3aR,6S,6aR)-6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine has a molecular weight of 473.54 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6S,6aR)-6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine is sourced from PubChem (CID 11867268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).