2',3,19'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]

C28H41N3O — CID 77179012

IUPAC2',3,19'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]
SMILESCC1=C2CC3C(CCC4Cc5[nH]ncc5CC43C)C2CCC2(C1)OC1CCCNC1C2C
InChIInChI=1S/C28H41N3O/c1-16-13-28(17(2)26-25(32-28)5-4-10-29-26)9-8-20-21-7-6-19-11-24-18(15-30-31-24)14-27(19,3)23(21)12-22(16)20/h15,17,19-21,23,25-26,29H,4-14H2,1-3H3,(H,30,31)
InChIKeyQXSCLXNLOXHOGA-UHFFFAOYSA-N
MW435.66 g/mol
LogP5.20
Rot. Bonds

About 2',3,19'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]

2',3,19'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene] (PubChem CID 77179012) has the molecular formula C28H41N3O and a molecular weight of 435.66 g/mol. Its IUPAC name is 2',3,19'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene].

Molecular Properties

Compound Name2',3,19'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]
PubChem CID77179012
Molecular FormulaC28H41N3O
Molecular Weight435.66 g/mol
Exact Mass435.32
IUPAC Name2',3,19'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]
SMILESCC1=C2CC3C(CCC4Cc5[nH]ncc5CC43C)C2CCC2(C1)OC1CCCNC1C2C
InChIInChI=1S/C28H41N3O/c1-16-13-28(17(2)26-25(32-28)5-4-10-29-26)9-8-20-21-7-6-19-11-24-18(15-30-31-24)14-27(19,3)23(21)12-22(16)20/h15,17,19-21,23,25-26,29H,4-14H2,1-3H3,(H,30,31)
InChIKeyQXSCLXNLOXHOGA-UHFFFAOYSA-N
XLogP5.20
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.66
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2',3,19'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2',3,19'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]?
The IUPAC name of 2',3,19'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene] (CID 77179012) is 2',3,19'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene].
What is the SMILES notation for 2',3,19'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]?
The canonical SMILES for 2',3,19'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene] is CC1=C2CC3C(CCC4Cc5[nH]ncc5CC43C)C2CCC2(C1)OC1CCCNC1C2C.
What is the InChIKey of 2',3,19'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]?
The InChIKey is QXSCLXNLOXHOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O/c1-16-13-28(17(2)26-25(32-28)5-4-10-29-26)9-8-20-21-7-6-19-11-24-18(15-30-31-24)14-27(19,3)23(21)12-22(16)20/h15,17,19-21,23,25-26,29H,4-14H2,1-3H3,(H,30,31).
What are the key properties of 2',3,19'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]?
2',3,19'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene] has a molecular weight of 435.66 g/mol, XLogP of 5.20, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2',3,19'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene] is sourced from PubChem (CID 77179012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).