4-[(2S)-3-[(6R)-4-[5-(1,5-dimethylpiperidin-2-yl)pent-1-en-2-yl]-6-methoxycyclohexen-1-yl]-2-methylpropyl]cyclohex-2-ene-1-carbonitrile

C30H48N2O — CID 89128662

About 4-[(2S)-3-[(6R)-4-[5-(1,5-dimethylpiperidin-2-yl)pent-1-en-2-yl]-6-methoxycyclohexen-1-yl]-2-methylpropyl]cyclohex-2-ene-1-carbonitrile

4-[(2S)-3-[(6R)-4-[5-(1,5-dimethylpiperidin-2-yl)pent-1-en-2-yl]-6-methoxycyclohexen-1-yl]-2-methylpropyl]cyclohex-2-ene-1-carbonitrile (PubChem CID 89128662) has the molecular formula C30H48N2O and a molecular weight of 452.73 g/mol. Its IUPAC name is 4-[(2S)-3-[(6R)-4-[5-(1,5-dimethylpiperidin-2-yl)pent-1-en-2-yl]-6-methoxycyclohexen-1-yl]-2-methylpropyl]cyclohex-2-ene-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[(2S)-3-[(6R)-4-[5-(1,5-dimethylpiperidin-2-yl)pent-1-en-2-yl]-6-methoxycyclohexen-1-yl]-2-methylpropyl]cyclohex-2-ene-1-carbonitrile
• PubChem CID: 89128662
• Molecular Formula: C30H48N2O
• Molecular Weight: 452.73 g/mol
• Exact Mass: 452.38
• IUPAC Name: 4-[(2S)-3-[(6R)-4-[5-(1,5-dimethylpiperidin-2-yl)pent-1-en-2-yl]-6-methoxycyclohexen-1-yl]-2-methylpropyl]cyclohex-2-ene-1-carbonitrile
• SMILES: C=C(CCCC1CCC(C)CN1C)C1CC=C(C[C@@H](C)CC2C=CC(C#N)CC2)[C@H](OC)C1
• InChI: InChI=1S/C30H48N2O/c1-22-9-16-29(32(4)21-22)8-6-7-24(3)27-14-15-28(30(19-27)33-5)18-23(2)17-25-10-12-26(20-31)13-11-25/h10,12,15,22-23,25-27,29-30H,3,6-9,11,13-14,16-19,21H2,1-2,4-5H3/t22?,23-,25?,26?,27?,29?,30+/m0/s1
• InChIKey: SVMUNBCGCUDTFS-BKPYZQLQSA-N
• XLogP: 7.32
• TPSA: 36.26 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.73
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-[(6R)-4-[5-(1,5-dimethylpiperidin-2-yl)pent-1-en-2-yl]-6-methoxycyclohexen-1-yl]-2-methylpropyl]cyclohex-2-ene-1-carbonitrile?

The IUPAC name of 4-[(2S)-3-[(6R)-4-[5-(1,5-dimethylpiperidin-2-yl)pent-1-en-2-yl]-6-methoxycyclohexen-1-yl]-2-methylpropyl]cyclohex-2-ene-1-carbonitrile (CID 89128662) is 4-[(2S)-3-[(6R)-4-[5-(1,5-dimethylpiperidin-2-yl)pent-1-en-2-yl]-6-methoxycyclohexen-1-yl]-2-methylpropyl]cyclohex-2-ene-1-carbonitrile.

What is the SMILES notation for 4-[(2S)-3-[(6R)-4-[5-(1,5-dimethylpiperidin-2-yl)pent-1-en-2-yl]-6-methoxycyclohexen-1-yl]-2-methylpropyl]cyclohex-2-ene-1-carbonitrile?

The canonical SMILES for 4-[(2S)-3-[(6R)-4-[5-(1,5-dimethylpiperidin-2-yl)pent-1-en-2-yl]-6-methoxycyclohexen-1-yl]-2-methylpropyl]cyclohex-2-ene-1-carbonitrile is C=C(CCCC1CCC(C)CN1C)C1CC=C(C[C@@H](C)CC2C=CC(C#N)CC2)[C@H](OC)C1.

What is the InChIKey of 4-[(2S)-3-[(6R)-4-[5-(1,5-dimethylpiperidin-2-yl)pent-1-en-2-yl]-6-methoxycyclohexen-1-yl]-2-methylpropyl]cyclohex-2-ene-1-carbonitrile?

The InChIKey is SVMUNBCGCUDTFS-BKPYZQLQSA-N. The full InChI is InChI=1S/C30H48N2O/c1-22-9-16-29(32(4)21-22)8-6-7-24(3)27-14-15-28(30(19-27)33-5)18-23(2)17-25-10-12-26(20-31)13-11-25/h10,12,15,22-23,25-27,29-30H,3,6-9,11,13-14,16-19,21H2,1-2,4-5H3/t22?,23-,25?,26?,27?,29?,30+/m0/s1.

What are the key properties of 4-[(2S)-3-[(6R)-4-[5-(1,5-dimethylpiperidin-2-yl)pent-1-en-2-yl]-6-methoxycyclohexen-1-yl]-2-methylpropyl]cyclohex-2-ene-1-carbonitrile?

4-[(2S)-3-[(6R)-4-[5-(1,5-dimethylpiperidin-2-yl)pent-1-en-2-yl]-6-methoxycyclohexen-1-yl]-2-methylpropyl]cyclohex-2-ene-1-carbonitrile has a molecular weight of 452.73 g/mol, XLogP of 7.32, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-3-[(6R)-4-[5-(1,5-dimethylpiperidin-2-yl)pent-1-en-2-yl]-6-methoxycyclohexen-1-yl]-2-methylpropyl]cyclohex-2-ene-1-carbonitrile is sourced from PubChem (CID 89128662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).