(3R)-2'-iodo-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol

C26H30F3IN2O2 — CID 162589470

About (3R)-2'-iodo-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol

(3R)-2'-iodo-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol (PubChem CID 162589470) has the molecular formula C26H30F3IN2O2 and a molecular weight of 586.44 g/mol. Its IUPAC name is (3R)-2'-iodo-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol.

Molecular Properties

• Compound Name: (3R)-2'-iodo-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol
• PubChem CID: 162589470
• Molecular Formula: C26H30F3IN2O2
• Molecular Weight: 586.44 g/mol
• Exact Mass: 586.13
• IUPAC Name: (3R)-2'-iodo-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol
• SMILES: CC(C)c1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)nc1)OC31CCCC1I)C(O)CC(C)(C)C2
• InChI: InChI=1S/C26H30F3IN2O2/c1-13(2)22-20-21(19-15(32-22)10-24(3,4)11-16(19)33)25(9-5-6-17(25)30)34-23(20)14-7-8-18(31-12-14)26(27,28)29/h7-8,12-13,16-17,23,33H,5-6,9-11H2,1-4H3/t16?,17?,23-,25?/m1/s1
• InChIKey: ZNQNWQHKMUAYSB-YJMDJCIMSA-N
• XLogP: 6.93
• TPSA: 55.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.44
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-2'-iodo-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol?

The IUPAC name of (3R)-2'-iodo-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol (CID 162589470) is (3R)-2'-iodo-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol.

What is the SMILES notation for (3R)-2'-iodo-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol?

The canonical SMILES for (3R)-2'-iodo-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol is CC(C)c1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)nc1)OC31CCCC1I)C(O)CC(C)(C)C2.

What is the InChIKey of (3R)-2'-iodo-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol?

The InChIKey is ZNQNWQHKMUAYSB-YJMDJCIMSA-N. The full InChI is InChI=1S/C26H30F3IN2O2/c1-13(2)22-20-21(19-15(32-22)10-24(3,4)11-16(19)33)25(9-5-6-17(25)30)34-23(20)14-7-8-18(31-12-14)26(27,28)29/h7-8,12-13,16-17,23,33H,5-6,9-11H2,1-4H3/t16?,17?,23-,25?/m1/s1.

What are the key properties of (3R)-2'-iodo-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol?

(3R)-2'-iodo-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol has a molecular weight of 586.44 g/mol, XLogP of 6.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2'-iodo-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol is sourced from PubChem (CID 162589470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).