4'-(2-aminoethyl)-3',11,12b-trimethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one

C29H44N2O2 — CID 77399818

About 4'-(2-aminoethyl)-3',11,12b-trimethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one

4'-(2-aminoethyl)-3',11,12b-trimethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one (PubChem CID 77399818) has the molecular formula C29H44N2O2 and a molecular weight of 452.68 g/mol. Its IUPAC name is 4'-(2-aminoethyl)-3',11,12b-trimethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one.

Molecular Properties

• Compound Name: 4'-(2-aminoethyl)-3',11,12b-trimethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one
• PubChem CID: 77399818
• Molecular Formula: C29H44N2O2
• Molecular Weight: 452.68 g/mol
• Exact Mass: 452.34
• IUPAC Name: 4'-(2-aminoethyl)-3',11,12b-trimethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one
• SMILES: CC1=C2CC3C(CCC4=CC(=O)CCC43C)C2CCC2(C1)OC1CCCN(CCN)C1C2C
• InChI: InChI=1S/C29H44N2O2/c1-18-17-29(19(2)27-26(33-29)5-4-13-31(27)14-12-30)11-9-22-23-7-6-20-15-21(32)8-10-28(20,3)25(23)16-24(18)22/h15,19,22-23,25-27H,4-14,16-17,30H2,1-3H3
• InChIKey: ROULRPKVUZVAHE-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 55.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.68
LogP ≤ 5	5.03
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 4'-(2-aminoethyl)-3',11,12b-trimethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one?

The IUPAC name of 4'-(2-aminoethyl)-3',11,12b-trimethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one (CID 77399818) is 4'-(2-aminoethyl)-3',11,12b-trimethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one.

What is the SMILES notation for 4'-(2-aminoethyl)-3',11,12b-trimethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one?

The canonical SMILES for 4'-(2-aminoethyl)-3',11,12b-trimethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one is CC1=C2CC3C(CCC4=CC(=O)CCC43C)C2CCC2(C1)OC1CCCN(CCN)C1C2C.

What is the InChIKey of 4'-(2-aminoethyl)-3',11,12b-trimethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one?

The InChIKey is ROULRPKVUZVAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N2O2/c1-18-17-29(19(2)27-26(33-29)5-4-13-31(27)14-12-30)11-9-22-23-7-6-20-15-21(32)8-10-28(20,3)25(23)16-24(18)22/h15,19,22-23,25-27H,4-14,16-17,30H2,1-3H3.

What are the key properties of 4'-(2-aminoethyl)-3',11,12b-trimethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one?

4'-(2-aminoethyl)-3',11,12b-trimethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one has a molecular weight of 452.68 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-(2-aminoethyl)-3',11,12b-trimethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one is sourced from PubChem (CID 77399818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).