1-[(1'S,2S,2'S,3R,3aS,6S,7aR,14'S)-2',3,6,19'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]-4-yl]ethanone

C31H45N3O2 — CID 71063796

IUPAC1-[(1'S,2S,2'S,3R,3aS,6S,7aR,14'S)-2',3,6,19'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]-4-yl]ethanone
SMILESCC(=O)N1C[C@@H](C)C[C@H]2O[C@]3(CC[C@@H]4C(=C(C)C3)C[C@H]3C4CCC4Cc5[nH]ncc5C[C@@]43C)[C@H](C)[C@@H]21
InChIInChI=1S/C31H45N3O2/c1-17-10-28-29(34(16-17)20(4)35)19(3)31(36-28)9-8-23-24-7-6-22-11-27-21(15-32-33-27)14-30(22,5)26(24)12-25(23)18(2)13-31/h15,17,19,22-24,26,28-29H,6-14,16H2,1-5H3,(H,32,33)/t17-,19+,22?,23-,24?,26-,28+,29-,30-,31-/m0/s1
InChIKeySBTGMAGQAYYREF-ADOZKKKNSA-N
MW491.72 g/mol
LogP5.71
Rot. Bonds

About 1-[(1'S,2S,2'S,3R,3aS,6S,7aR,14'S)-2',3,6,19'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]-4-yl]ethanone

1-[(1'S,2S,2'S,3R,3aS,6S,7aR,14'S)-2',3,6,19'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]-4-yl]ethanone (PubChem CID 71063796) has the molecular formula C31H45N3O2 and a molecular weight of 491.72 g/mol. Its IUPAC name is 1-[(1'S,2S,2'S,3R,3aS,6S,7aR,14'S)-2',3,6,19'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]-4-yl]ethanone.

Molecular Properties

Compound Name1-[(1'S,2S,2'S,3R,3aS,6S,7aR,14'S)-2',3,6,19'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]-4-yl]ethanone
PubChem CID71063796
Molecular FormulaC31H45N3O2
Molecular Weight491.72 g/mol
Exact Mass491.35
IUPAC Name1-[(1'S,2S,2'S,3R,3aS,6S,7aR,14'S)-2',3,6,19'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]-4-yl]ethanone
SMILESCC(=O)N1C[C@@H](C)C[C@H]2O[C@]3(CC[C@@H]4C(=C(C)C3)C[C@H]3C4CCC4Cc5[nH]ncc5C[C@@]43C)[C@H](C)[C@@H]21
InChIInChI=1S/C31H45N3O2/c1-17-10-28-29(34(16-17)20(4)35)19(3)31(36-28)9-8-23-24-7-6-22-11-27-21(15-32-33-27)14-30(22,5)26(24)12-25(23)18(2)13-31/h15,17,19,22-24,26,28-29H,6-14,16H2,1-5H3,(H,32,33)/t17-,19+,22?,23-,24?,26-,28+,29-,30-,31-/m0/s1
InChIKeySBTGMAGQAYYREF-ADOZKKKNSA-N
XLogP5.71
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.72
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(1'S,2S,2'S,3R,3aS,6S,7aR,14'S)-2',3,6,19'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]-4-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1'S,2S,2'S,3R,3aS,6S,7aR,14'S)-2',3,6,19'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]-4-yl]ethanone?
The IUPAC name of 1-[(1'S,2S,2'S,3R,3aS,6S,7aR,14'S)-2',3,6,19'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]-4-yl]ethanone (CID 71063796) is 1-[(1'S,2S,2'S,3R,3aS,6S,7aR,14'S)-2',3,6,19'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]-4-yl]ethanone.
What is the SMILES notation for 1-[(1'S,2S,2'S,3R,3aS,6S,7aR,14'S)-2',3,6,19'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]-4-yl]ethanone?
The canonical SMILES for 1-[(1'S,2S,2'S,3R,3aS,6S,7aR,14'S)-2',3,6,19'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]-4-yl]ethanone is CC(=O)N1C[C@@H](C)C[C@H]2O[C@]3(CC[C@@H]4C(=C(C)C3)C[C@H]3C4CCC4Cc5[nH]ncc5C[C@@]43C)[C@H](C)[C@@H]21.
What is the InChIKey of 1-[(1'S,2S,2'S,3R,3aS,6S,7aR,14'S)-2',3,6,19'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]-4-yl]ethanone?
The InChIKey is SBTGMAGQAYYREF-ADOZKKKNSA-N. The full InChI is InChI=1S/C31H45N3O2/c1-17-10-28-29(34(16-17)20(4)35)19(3)31(36-28)9-8-23-24-7-6-22-11-27-21(15-32-33-27)14-30(22,5)26(24)12-25(23)18(2)13-31/h15,17,19,22-24,26,28-29H,6-14,16H2,1-5H3,(H,32,33)/t17-,19+,22?,23-,24?,26-,28+,29-,30-,31-/m0/s1.
What are the key properties of 1-[(1'S,2S,2'S,3R,3aS,6S,7aR,14'S)-2',3,6,19'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]-4-yl]ethanone?
1-[(1'S,2S,2'S,3R,3aS,6S,7aR,14'S)-2',3,6,19'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]-4-yl]ethanone has a molecular weight of 491.72 g/mol, XLogP of 5.71, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1'S,2S,2'S,3R,3aS,6S,7aR,14'S)-2',3,6,19'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]-4-yl]ethanone is sourced from PubChem (CID 71063796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).