7-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3-methyl-1,2,3,4,8,8a-hexahydronaphthalen-1-ol

C30H49ClN2O — CID 58457381

About 7-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3-methyl-1,2,3,4,8,8a-hexahydronaphthalen-1-ol

7-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3-methyl-1,2,3,4,8,8a-hexahydronaphthalen-1-ol (PubChem CID 58457381) has the molecular formula C30H49ClN2O and a molecular weight of 489.19 g/mol. Its IUPAC name is 7-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3-methyl-1,2,3,4,8,8a-hexahydronaphthalen-1-ol.

Molecular Properties

• Compound Name: 7-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3-methyl-1,2,3,4,8,8a-hexahydronaphthalen-1-ol
• PubChem CID: 58457381
• Molecular Formula: C30H49ClN2O
• Molecular Weight: 489.19 g/mol
• Exact Mass: 488.35
• IUPAC Name: 7-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3-methyl-1,2,3,4,8,8a-hexahydronaphthalen-1-ol
• SMILES: CC1CC2=CC=C(CN[C@@H](CN3CCC(C4=CCC(Cl)CC4)C(C)(C)C3)C(C)C)CC2C(O)C1
• InChI: InChI=1S/C30H49ClN2O/c1-20(2)28(32-17-22-6-7-24-14-21(3)15-29(34)26(24)16-22)18-33-13-12-27(30(4,5)19-33)23-8-10-25(31)11-9-23/h6-8,20-21,25-29,32,34H,9-19H2,1-5H3/t21?,25?,26?,27?,28-,29?/m0/s1
• InChIKey: DLXVFXXJMRADGN-ZOFOEHRISA-N
• XLogP: 6.33
• TPSA: 35.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.19
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3-methyl-1,2,3,4,8,8a-hexahydronaphthalen-1-ol?

The IUPAC name of 7-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3-methyl-1,2,3,4,8,8a-hexahydronaphthalen-1-ol (CID 58457381) is 7-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3-methyl-1,2,3,4,8,8a-hexahydronaphthalen-1-ol.

What is the SMILES notation for 7-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3-methyl-1,2,3,4,8,8a-hexahydronaphthalen-1-ol?

The canonical SMILES for 7-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3-methyl-1,2,3,4,8,8a-hexahydronaphthalen-1-ol is CC1CC2=CC=C(CN[C@@H](CN3CCC(C4=CCC(Cl)CC4)C(C)(C)C3)C(C)C)CC2C(O)C1.

What is the InChIKey of 7-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3-methyl-1,2,3,4,8,8a-hexahydronaphthalen-1-ol?

The InChIKey is DLXVFXXJMRADGN-ZOFOEHRISA-N. The full InChI is InChI=1S/C30H49ClN2O/c1-20(2)28(32-17-22-6-7-24-14-21(3)15-29(34)26(24)16-22)18-33-13-12-27(30(4,5)19-33)23-8-10-25(31)11-9-23/h6-8,20-21,25-29,32,34H,9-19H2,1-5H3/t21?,25?,26?,27?,28-,29?/m0/s1.

What are the key properties of 7-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3-methyl-1,2,3,4,8,8a-hexahydronaphthalen-1-ol?

7-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3-methyl-1,2,3,4,8,8a-hexahydronaphthalen-1-ol has a molecular weight of 489.19 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3-methyl-1,2,3,4,8,8a-hexahydronaphthalen-1-ol is sourced from PubChem (CID 58457381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).