3',11,12b-trimethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-azuleno[2,1-f]quinoline-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one;ethane

C30H52N2O2 — CID 145473378

IUPAC3',11,12b-trimethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-azuleno[2,1-f]quinoline-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one;ethane
SMILESCC.CC.CC1=C2CC3C(CCC4NC(=O)CCC43C)C2CCC2(C1)OC1CCCNC1C2C
InChIInChI=1S/C26H40N2O2.2C2H6/c1-15-14-26(16(2)24-21(30-26)5-4-12-27-24)11-8-17-18-6-7-22-25(3,10-9-23(29)28-22)20(18)13-19(15)17;2*1-2/h16-18,20-22,24,27H,4-14H2,1-3H3,(H,28,29);2*1-2H3
InChIKeyNHMLKYHARVFXQJ-UHFFFAOYSA-N
MW472.76 g/mol
LogP6.40
Rot. Bonds

About 3',11,12b-trimethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-azuleno[2,1-f]quinoline-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one;ethane

3',11,12b-trimethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-azuleno[2,1-f]quinoline-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one;ethane (PubChem CID 145473378) has the molecular formula C30H52N2O2 and a molecular weight of 472.76 g/mol. Its IUPAC name is 3',11,12b-trimethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-azuleno[2,1-f]quinoline-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one;ethane.

Molecular Properties

Compound Name3',11,12b-trimethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-azuleno[2,1-f]quinoline-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one;ethane
PubChem CID145473378
Molecular FormulaC30H52N2O2
Molecular Weight472.76 g/mol
Exact Mass472.40
IUPAC Name3',11,12b-trimethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-azuleno[2,1-f]quinoline-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one;ethane
SMILESCC.CC.CC1=C2CC3C(CCC4NC(=O)CCC43C)C2CCC2(C1)OC1CCCNC1C2C
InChIInChI=1S/C26H40N2O2.2C2H6/c1-15-14-26(16(2)24-21(30-26)5-4-12-27-24)11-8-17-18-6-7-22-25(3,10-9-23(29)28-22)20(18)13-19(15)17;2*1-2/h16-18,20-22,24,27H,4-14H2,1-3H3,(H,28,29);2*1-2H3
InChIKeyNHMLKYHARVFXQJ-UHFFFAOYSA-N
XLogP6.40
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.76
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3',11,12b-trimethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-azuleno[2,1-f]quinoline-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3',11,12b-trimethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-azuleno[2,1-f]quinoline-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one;ethane?
The IUPAC name of 3',11,12b-trimethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-azuleno[2,1-f]quinoline-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one;ethane (CID 145473378) is 3',11,12b-trimethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-azuleno[2,1-f]quinoline-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one;ethane.
What is the SMILES notation for 3',11,12b-trimethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-azuleno[2,1-f]quinoline-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one;ethane?
The canonical SMILES for 3',11,12b-trimethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-azuleno[2,1-f]quinoline-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one;ethane is CC.CC.CC1=C2CC3C(CCC4NC(=O)CCC43C)C2CCC2(C1)OC1CCCNC1C2C.
What is the InChIKey of 3',11,12b-trimethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-azuleno[2,1-f]quinoline-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one;ethane?
The InChIKey is NHMLKYHARVFXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O2.2C2H6/c1-15-14-26(16(2)24-21(30-26)5-4-12-27-24)11-8-17-18-6-7-22-25(3,10-9-23(29)28-22)20(18)13-19(15)17;2*1-2/h16-18,20-22,24,27H,4-14H2,1-3H3,(H,28,29);2*1-2H3.
What are the key properties of 3',11,12b-trimethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-azuleno[2,1-f]quinoline-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one;ethane?
3',11,12b-trimethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-azuleno[2,1-f]quinoline-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one;ethane has a molecular weight of 472.76 g/mol, XLogP of 6.40, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3',11,12b-trimethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-azuleno[2,1-f]quinoline-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one;ethane is sourced from PubChem (CID 145473378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).