2',3,17'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadeca-3,17-diene]-5'-one

C27H40N2O2 — CID 77193517

IUPAC2',3,17'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadeca-3,17-diene]-5'-one
SMILESCC1=C2CC3C(CCC4CNC(=O)C=CC43C)C2CCC2(C1)OC1CCCNC1C2C
InChIInChI=1S/C27H40N2O2/c1-16-14-27(17(2)25-23(31-27)5-4-12-28-25)11-8-19-20-7-6-18-15-29-24(30)9-10-26(18,3)22(20)13-21(16)19/h9-10,17-20,22-23,25,28H,4-8,11-15H2,1-3H3,(H,29,30)
InChIKeyWOAUNDGCPVGXNO-UHFFFAOYSA-N
MW424.63 g/mol
LogP4.37
Rot. Bonds

About 2',3,17'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadeca-3,17-diene]-5'-one

2',3,17'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadeca-3,17-diene]-5'-one (PubChem CID 77193517) has the molecular formula C27H40N2O2 and a molecular weight of 424.63 g/mol. Its IUPAC name is 2',3,17'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadeca-3,17-diene]-5'-one.

Molecular Properties

Compound Name2',3,17'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadeca-3,17-diene]-5'-one
PubChem CID77193517
Molecular FormulaC27H40N2O2
Molecular Weight424.63 g/mol
Exact Mass424.31
IUPAC Name2',3,17'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadeca-3,17-diene]-5'-one
SMILESCC1=C2CC3C(CCC4CNC(=O)C=CC43C)C2CCC2(C1)OC1CCCNC1C2C
InChIInChI=1S/C27H40N2O2/c1-16-14-27(17(2)25-23(31-27)5-4-12-28-25)11-8-19-20-7-6-18-15-29-24(30)9-10-26(18,3)22(20)13-21(16)19/h9-10,17-20,22-23,25,28H,4-8,11-15H2,1-3H3,(H,29,30)
InChIKeyWOAUNDGCPVGXNO-UHFFFAOYSA-N
XLogP4.37
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.63
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2',3,17'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadeca-3,17-diene]-5'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2',3,17'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadeca-3,17-diene]-5'-one?
The IUPAC name of 2',3,17'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadeca-3,17-diene]-5'-one (CID 77193517) is 2',3,17'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadeca-3,17-diene]-5'-one.
What is the SMILES notation for 2',3,17'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadeca-3,17-diene]-5'-one?
The canonical SMILES for 2',3,17'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadeca-3,17-diene]-5'-one is CC1=C2CC3C(CCC4CNC(=O)C=CC43C)C2CCC2(C1)OC1CCCNC1C2C.
What is the InChIKey of 2',3,17'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadeca-3,17-diene]-5'-one?
The InChIKey is WOAUNDGCPVGXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O2/c1-16-14-27(17(2)25-23(31-27)5-4-12-28-25)11-8-19-20-7-6-18-15-29-24(30)9-10-26(18,3)22(20)13-21(16)19/h9-10,17-20,22-23,25,28H,4-8,11-15H2,1-3H3,(H,29,30).
What are the key properties of 2',3,17'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadeca-3,17-diene]-5'-one?
2',3,17'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadeca-3,17-diene]-5'-one has a molecular weight of 424.63 g/mol, XLogP of 4.37, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2',3,17'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadeca-3,17-diene]-5'-one is sourced from PubChem (CID 77193517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).