2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6-oxa-7-azapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4,7,19-triene]

C29H42N2O2 — CID 56677678

About 2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6-oxa-7-azapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4,7,19-triene]

2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6-oxa-7-azapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4,7,19-triene] (PubChem CID 56677678) has the molecular formula C29H42N2O2 and a molecular weight of 450.67 g/mol. Its IUPAC name is 2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6-oxa-7-azapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4,7,19-triene].

Molecular Properties

• Compound Name: 2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6-oxa-7-azapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4,7,19-triene]
• PubChem CID: 56677678
• Molecular Formula: C29H42N2O2
• Molecular Weight: 450.67 g/mol
• Exact Mass: 450.32
• IUPAC Name: 2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6-oxa-7-azapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4,7,19-triene]
• SMILES: CC1=C2CC3C(CCC4Cc5nocc5CC43C)C2CCC2(C1)OC1CC(C)CNC1C2C
• InChI: InChI=1S/C29H42N2O2/c1-16-9-26-27(30-14-16)18(3)29(33-26)8-7-21-22-6-5-20-10-25-19(15-32-31-25)13-28(20,4)24(22)11-23(21)17(2)12-29/h15-16,18,20-22,24,26-27,30H,5-14H2,1-4H3
• InChIKey: UPYBSMCEAJLLMU-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 47.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.67
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6-oxa-7-azapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4,7,19-triene]?

The IUPAC name of 2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6-oxa-7-azapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4,7,19-triene] (CID 56677678) is 2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6-oxa-7-azapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4,7,19-triene].

What is the SMILES notation for 2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6-oxa-7-azapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4,7,19-triene]?

The canonical SMILES for 2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6-oxa-7-azapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4,7,19-triene] is CC1=C2CC3C(CCC4Cc5nocc5CC43C)C2CCC2(C1)OC1CC(C)CNC1C2C.

What is the InChIKey of 2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6-oxa-7-azapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4,7,19-triene]?

The InChIKey is UPYBSMCEAJLLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O2/c1-16-9-26-27(30-14-16)18(3)29(33-26)8-7-21-22-6-5-20-10-25-19(15-32-31-25)13-28(20,4)24(22)11-23(21)17(2)12-29/h15-16,18,20-22,24,26-27,30H,5-14H2,1-4H3.

What are the key properties of 2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6-oxa-7-azapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4,7,19-triene]?

2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6-oxa-7-azapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4,7,19-triene] has a molecular weight of 450.67 g/mol, XLogP of 5.71, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6-oxa-7-azapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4,7,19-triene] is sourced from PubChem (CID 56677678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).