2-[(3R)-3-[(1S,2R,5R,7S,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]pyridine-3-carbonitrile

C30H42N2O — CID 169257226

About 2-[(3R)-3-[(1S,2R,5R,7S,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]pyridine-3-carbonitrile

2-[(3R)-3-[(1S,2R,5R,7S,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]pyridine-3-carbonitrile (PubChem CID 169257226) has the molecular formula C30H42N2O and a molecular weight of 446.68 g/mol. Its IUPAC name is 2-[(3R)-3-[(1S,2R,5R,7S,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[(3R)-3-[(1S,2R,5R,7S,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]pyridine-3-carbonitrile
• PubChem CID: 169257226
• Molecular Formula: C30H42N2O
• Molecular Weight: 446.68 g/mol
• Exact Mass: 446.33
• IUPAC Name: 2-[(3R)-3-[(1S,2R,5R,7S,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]pyridine-3-carbonitrile
• SMILES: COC1C[C@H]2[C@@H]3CC[C@H]([C@H](C)CCc4ncccc4C#N)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H]3C[C@]132
• InChI: InChI=1S/C30H42N2O/c1-19(7-10-26-20(18-31)6-5-15-32-26)23-8-9-24-22-16-27(33-4)30-17-21(30)11-14-29(30,3)25(22)12-13-28(23,24)2/h5-6,15,19,21-25,27H,7-14,16-17H2,1-4H3/t19-,21-,22+,23-,24+,25+,27?,28-,29-,30-/m1/s1
• InChIKey: ZETVVMQJAXQKGQ-HGIAXEIKSA-N
• XLogP: 6.81
• TPSA: 45.91 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.68
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[(1S,2R,5R,7S,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]pyridine-3-carbonitrile?

The IUPAC name of 2-[(3R)-3-[(1S,2R,5R,7S,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]pyridine-3-carbonitrile (CID 169257226) is 2-[(3R)-3-[(1S,2R,5R,7S,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]pyridine-3-carbonitrile.

What is the SMILES notation for 2-[(3R)-3-[(1S,2R,5R,7S,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]pyridine-3-carbonitrile?

The canonical SMILES for 2-[(3R)-3-[(1S,2R,5R,7S,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]pyridine-3-carbonitrile is COC1C[C@H]2[C@@H]3CC[C@H]([C@H](C)CCc4ncccc4C#N)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H]3C[C@]132.

What is the InChIKey of 2-[(3R)-3-[(1S,2R,5R,7S,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]pyridine-3-carbonitrile?

The InChIKey is ZETVVMQJAXQKGQ-HGIAXEIKSA-N. The full InChI is InChI=1S/C30H42N2O/c1-19(7-10-26-20(18-31)6-5-15-32-26)23-8-9-24-22-16-27(33-4)30-17-21(30)11-14-29(30,3)25(22)12-13-28(23,24)2/h5-6,15,19,21-25,27H,7-14,16-17H2,1-4H3/t19-,21-,22+,23-,24+,25+,27?,28-,29-,30-/m1/s1.

What are the key properties of 2-[(3R)-3-[(1S,2R,5R,7S,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]pyridine-3-carbonitrile?

2-[(3R)-3-[(1S,2R,5R,7S,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]pyridine-3-carbonitrile has a molecular weight of 446.68 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-[(1S,2R,5R,7S,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]pyridine-3-carbonitrile is sourced from PubChem (CID 169257226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).