3-(2-tert-butyl-4,5-dihydroazocin-7-yl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol

C31H44N2O2 — CID 123903222

About 3-(2-tert-butyl-4,5-dihydroazocin-7-yl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol

3-(2-tert-butyl-4,5-dihydroazocin-7-yl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol (PubChem CID 123903222) has the molecular formula C31H44N2O2 and a molecular weight of 476.71 g/mol. Its IUPAC name is 3-(2-tert-butyl-4,5-dihydroazocin-7-yl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol.

Molecular Properties

• Compound Name: 3-(2-tert-butyl-4,5-dihydroazocin-7-yl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol
• PubChem CID: 123903222
• Molecular Formula: C31H44N2O2
• Molecular Weight: 476.71 g/mol
• Exact Mass: 476.34
• IUPAC Name: 3-(2-tert-butyl-4,5-dihydroazocin-7-yl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol
• SMILES: CC(C)c1nc2c(c3c1C(C1=CCCC=C(C(C)(C)C)/N=C\1)OC31CCCC1)C(O)CC(C)(C)C2
• InChI: InChI=1S/C31H44N2O2/c1-19(2)27-25-26(24-21(33-27)16-30(6,7)17-22(24)34)31(14-10-11-15-31)35-28(25)20-12-8-9-13-23(32-18-20)29(3,4)5/h12-13,18-19,22,28,34H,8-11,14-17H2,1-7H3/b20-12?,23-13?,32-18-
• InChIKey: OMAUXWOYBDHGDA-SWWPUOIHSA-N
• XLogP: 7.77
• TPSA: 54.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.71
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-4,5-dihydroazocin-7-yl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol?

The IUPAC name of 3-(2-tert-butyl-4,5-dihydroazocin-7-yl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol (CID 123903222) is 3-(2-tert-butyl-4,5-dihydroazocin-7-yl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol.

What is the SMILES notation for 3-(2-tert-butyl-4,5-dihydroazocin-7-yl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol?

The canonical SMILES for 3-(2-tert-butyl-4,5-dihydroazocin-7-yl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol is CC(C)c1nc2c(c3c1C(C1=CCCC=C(C(C)(C)C)/N=C\1)OC31CCCC1)C(O)CC(C)(C)C2.

What is the InChIKey of 3-(2-tert-butyl-4,5-dihydroazocin-7-yl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol?

The InChIKey is OMAUXWOYBDHGDA-SWWPUOIHSA-N. The full InChI is InChI=1S/C31H44N2O2/c1-19(2)27-25-26(24-21(33-27)16-30(6,7)17-22(24)34)31(14-10-11-15-31)35-28(25)20-12-8-9-13-23(32-18-20)29(3,4)5/h12-13,18-19,22,28,34H,8-11,14-17H2,1-7H3/b20-12?,23-13?,32-18-.

What are the key properties of 3-(2-tert-butyl-4,5-dihydroazocin-7-yl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol?

3-(2-tert-butyl-4,5-dihydroazocin-7-yl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol has a molecular weight of 476.71 g/mol, XLogP of 7.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-tert-butyl-4,5-dihydroazocin-7-yl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol is sourced from PubChem (CID 123903222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).