2-[4-[(3R,9S)-9-hydroxy-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-3-yl]phenyl]-2-methylpropanenitrile

C30H38N2O2 — CID 53468405

About 2-[4-[(3R,9S)-9-hydroxy-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-3-yl]phenyl]-2-methylpropanenitrile

2-[4-[(3R,9S)-9-hydroxy-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-3-yl]phenyl]-2-methylpropanenitrile (PubChem CID 53468405) has the molecular formula C30H38N2O2 and a molecular weight of 458.65 g/mol. Its IUPAC name is 2-[4-[(3R,9S)-9-hydroxy-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-3-yl]phenyl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[4-[(3R,9S)-9-hydroxy-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-3-yl]phenyl]-2-methylpropanenitrile
• PubChem CID: 53468405
• Molecular Formula: C30H38N2O2
• Molecular Weight: 458.65 g/mol
• Exact Mass: 458.29
• IUPAC Name: 2-[4-[(3R,9S)-9-hydroxy-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-3-yl]phenyl]-2-methylpropanenitrile
• SMILES: CC(C)c1nc2c(c3c1[C@@H](c1ccc(C(C)(C)C#N)cc1)OC31CCCC1)[C@@H](O)CC(C)(C)C2
• InChI: InChI=1S/C30H38N2O2/c1-18(2)26-24-25(23-21(32-26)15-28(3,4)16-22(23)33)30(13-7-8-14-30)34-27(24)19-9-11-20(12-10-19)29(5,6)17-31/h9-12,18,22,27,33H,7-8,13-16H2,1-6H3/t22-,27+/m0/s1
• InChIKey: HQQPEUNWSVFOCA-WXVAWEFUSA-N
• XLogP: 6.90
• TPSA: 66.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.65
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R,9S)-9-hydroxy-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-3-yl]phenyl]-2-methylpropanenitrile?

The IUPAC name of 2-[4-[(3R,9S)-9-hydroxy-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-3-yl]phenyl]-2-methylpropanenitrile (CID 53468405) is 2-[4-[(3R,9S)-9-hydroxy-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-3-yl]phenyl]-2-methylpropanenitrile.

What is the SMILES notation for 2-[4-[(3R,9S)-9-hydroxy-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-3-yl]phenyl]-2-methylpropanenitrile?

The canonical SMILES for 2-[4-[(3R,9S)-9-hydroxy-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-3-yl]phenyl]-2-methylpropanenitrile is CC(C)c1nc2c(c3c1[C@@H](c1ccc(C(C)(C)C#N)cc1)OC31CCCC1)[C@@H](O)CC(C)(C)C2.

What is the InChIKey of 2-[4-[(3R,9S)-9-hydroxy-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-3-yl]phenyl]-2-methylpropanenitrile?

The InChIKey is HQQPEUNWSVFOCA-WXVAWEFUSA-N. The full InChI is InChI=1S/C30H38N2O2/c1-18(2)26-24-25(23-21(32-26)15-28(3,4)16-22(23)33)30(13-7-8-14-30)34-27(24)19-9-11-20(12-10-19)29(5,6)17-31/h9-12,18,22,27,33H,7-8,13-16H2,1-6H3/t22-,27+/m0/s1.

What are the key properties of 2-[4-[(3R,9S)-9-hydroxy-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-3-yl]phenyl]-2-methylpropanenitrile?

2-[4-[(3R,9S)-9-hydroxy-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-3-yl]phenyl]-2-methylpropanenitrile has a molecular weight of 458.65 g/mol, XLogP of 6.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3R,9S)-9-hydroxy-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-3-yl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 53468405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).