2-[4-[(3S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2'-iodo-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-3-yl]phenyl]-2-methylpropanenitrile

C36H51IN2O2Si — CID 66763296

IUPAC2-[4-[(3S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2'-iodo-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-3-yl]phenyl]-2-methylpropanenitrile
SMILESCC(C)c1nc2c(c3c1[C@H](c1ccc(C(C)(C)C#N)cc1)OC31CCCC1I)[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)C2
InChIInChI=1S/C36H51IN2O2Si/c1-22(2)31-29-30(28-25(39-31)19-34(6,7)20-26(28)41-42(10,11)33(3,4)5)36(18-12-13-27(36)37)40-32(29)23-14-16-24(17-15-23)35(8,9)21-38/h14-17,22,26-27,32H,12-13,18-20H2,1-11H3/t26-,27?,32-,36?/m0/s1
InChIKeyZWMISYKLIQYLQP-VYLLGMGBSA-N
MW698.81 g/mol
LogP10.34
Rot. Bonds5

About 2-[4-[(3S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2'-iodo-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-[(3S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2'-iodo-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 66763296) has the molecular formula C36H51IN2O2Si and a molecular weight of 698.81 g/mol. Its IUPAC name is 2-[4-[(3S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2'-iodo-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 Name2-[4-[(3S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2'-iodo-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 CID66763296
Molecular FormulaC36H51IN2O2Si
Molecular Weight698.81 g/mol
Exact Mass698.28
IUPAC Name2-[4-[(3S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2'-iodo-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-3-yl]phenyl]-2-methylpropanenitrile
SMILESCC(C)c1nc2c(c3c1[C@H](c1ccc(C(C)(C)C#N)cc1)OC31CCCC1I)[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)C2
InChIInChI=1S/C36H51IN2O2Si/c1-22(2)31-29-30(28-25(39-31)19-34(6,7)20-26(28)41-42(10,11)33(3,4)5)36(18-12-13-27(36)37)40-32(29)23-14-16-24(17-15-23)35(8,9)21-38/h14-17,22,26-27,32H,12-13,18-20H2,1-11H3/t26-,27?,32-,36?/m0/s1
InChIKeyZWMISYKLIQYLQP-VYLLGMGBSA-N
XLogP10.34
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.81
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[(3S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2'-iodo-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-3-yl]phenyl]-2-methylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2'-iodo-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-[(3S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2'-iodo-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 66763296) is 2-[4-[(3S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2'-iodo-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-[(3S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2'-iodo-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-[(3S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2'-iodo-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)OC31CCCC1I)[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)C2.
What is the InChIKey of 2-[4-[(3S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2'-iodo-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 ZWMISYKLIQYLQP-VYLLGMGBSA-N. The full InChI is InChI=1S/C36H51IN2O2Si/c1-22(2)31-29-30(28-25(39-31)19-34(6,7)20-26(28)41-42(10,11)33(3,4)5)36(18-12-13-27(36)37)40-32(29)23-14-16-24(17-15-23)35(8,9)21-38/h14-17,22,26-27,32H,12-13,18-20H2,1-11H3/t26-,27?,32-,36?/m0/s1.
What are the key properties of 2-[4-[(3S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2'-iodo-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-[(3S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2'-iodo-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 698.81 g/mol, XLogP of 10.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2'-iodo-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 66763296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).