[(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol

C26H45ClN2O — CID 58457979

About [(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol

[(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol (PubChem CID 58457979) has the molecular formula C26H45ClN2O and a molecular weight of 437.11 g/mol. Its IUPAC name is [(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol.

Molecular Properties

• Compound Name: [(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol
• PubChem CID: 58457979
• Molecular Formula: C26H45ClN2O
• Molecular Weight: 437.11 g/mol
• Exact Mass: 436.32
• IUPAC Name: [(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol
• SMILES: CC(C)[C@H](CN1CCC(C2=CCC(Cl)C=C2)C(C)(C)C1)NC[C@@H]1CCC[C@H](CO)C1
• InChI: InChI=1S/C26H45ClN2O/c1-19(2)25(28-15-20-6-5-7-21(14-20)17-30)16-29-13-12-24(26(3,4)18-29)22-8-10-23(27)11-9-22/h8-10,19-21,23-25,28,30H,5-7,11-18H2,1-4H3/t20-,21+,23?,24?,25+/m1/s1
• InChIKey: YHDGGRPATVZTFO-XDQVBJNVSA-N
• XLogP: 5.24
• TPSA: 35.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.11
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol?

The IUPAC name of [(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol (CID 58457979) is [(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol.

What is the SMILES notation for [(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol?

The canonical SMILES for [(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol is CC(C)[C@H](CN1CCC(C2=CCC(Cl)C=C2)C(C)(C)C1)NC[C@@H]1CCC[C@H](CO)C1.

What is the InChIKey of [(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol?

The InChIKey is YHDGGRPATVZTFO-XDQVBJNVSA-N. The full InChI is InChI=1S/C26H45ClN2O/c1-19(2)25(28-15-20-6-5-7-21(14-20)17-30)16-29-13-12-24(26(3,4)18-29)22-8-10-23(27)11-9-22/h8-10,19-21,23-25,28,30H,5-7,11-18H2,1-4H3/t20-,21+,23?,24?,25+/m1/s1.

What are the key properties of [(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol?

[(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol has a molecular weight of 437.11 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol is sourced from PubChem (CID 58457979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).