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]benzonitrile

C27H32N2O2 — CID 53468402

IUPAC4-[(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]benzonitrile
SMILESCC(C)c1nc2c(c3c1[C@@H](c1ccc(C#N)cc1)OC31CCCC1)[C@@H](O)CC(C)(C)C2
InChIInChI=1S/C27H32N2O2/c1-16(2)24-22-23(21-19(29-24)13-26(3,4)14-20(21)30)27(11-5-6-12-27)31-25(22)18-9-7-17(15-28)8-10-18/h7-10,16,20,25,30H,5-6,11-14H2,1-4H3/t20-,25+/m0/s1
InChIKeyWPDCWTDYRLRJMO-NBGIEHNGSA-N
MW416.57 g/mol
LogP5.97
Rot. Bonds2

About 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]benzonitrile

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]benzonitrile (PubChem CID 53468402) has the molecular formula C27H32N2O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 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]benzonitrile.

Molecular Properties

Compound Name4-[(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]benzonitrile
PubChem CID53468402
Molecular FormulaC27H32N2O2
Molecular Weight416.57 g/mol
Exact Mass416.25
IUPAC Name4-[(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]benzonitrile
SMILESCC(C)c1nc2c(c3c1[C@@H](c1ccc(C#N)cc1)OC31CCCC1)[C@@H](O)CC(C)(C)C2
InChIInChI=1S/C27H32N2O2/c1-16(2)24-22-23(21-19(29-24)13-26(3,4)14-20(21)30)27(11-5-6-12-27)31-25(22)18-9-7-17(15-28)8-10-18/h7-10,16,20,25,30H,5-6,11-14H2,1-4H3/t20-,25+/m0/s1
InChIKeyWPDCWTDYRLRJMO-NBGIEHNGSA-N
XLogP5.97
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]benzonitrile?
The IUPAC name of 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]benzonitrile (CID 53468402) is 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]benzonitrile.
What is the SMILES notation for 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]benzonitrile?
The canonical SMILES for 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]benzonitrile is CC(C)c1nc2c(c3c1[C@@H](c1ccc(C#N)cc1)OC31CCCC1)[C@@H](O)CC(C)(C)C2.
What is the InChIKey of 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]benzonitrile?
The InChIKey is WPDCWTDYRLRJMO-NBGIEHNGSA-N. The full InChI is InChI=1S/C27H32N2O2/c1-16(2)24-22-23(21-19(29-24)13-26(3,4)14-20(21)30)27(11-5-6-12-27)31-25(22)18-9-7-17(15-28)8-10-18/h7-10,16,20,25,30H,5-6,11-14H2,1-4H3/t20-,25+/m0/s1.
What are the key properties of 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]benzonitrile?
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]benzonitrile has a molecular weight of 416.57 g/mol, XLogP of 5.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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]benzonitrile is sourced from PubChem (CID 53468402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).