[3-[2-[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]-1-adamantyl]methanol

C31H51ClN2O — CID 58457651

About [3-[2-[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]-1-adamantyl]methanol

[3-[2-[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]-1-adamantyl]methanol (PubChem CID 58457651) has the molecular formula C31H51ClN2O and a molecular weight of 503.22 g/mol. Its IUPAC name is [3-[2-[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]-1-adamantyl]methanol.

Molecular Properties

• Compound Name: [3-[2-[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]-1-adamantyl]methanol
• PubChem CID: 58457651
• Molecular Formula: C31H51ClN2O
• Molecular Weight: 503.22 g/mol
• Exact Mass: 502.37
• IUPAC Name: [3-[2-[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]-1-adamantyl]methanol
• SMILES: CC(C)[C@H](CN1CCC(C2C=CC(Cl)=CC2)C(C)(C)C1)NCCC12CC3CC(CC(CO)(C3)C1)C2
• InChI: InChI=1S/C31H51ClN2O/c1-22(2)28(18-34-12-9-27(29(3,4)20-34)25-5-7-26(32)8-6-25)33-11-10-30-14-23-13-24(15-30)17-31(16-23,19-30)21-35/h5,7-8,22-25,27-28,33,35H,6,9-21H2,1-4H3/t23?,24?,25?,27?,28-,30?,31?/m0/s1
• InChIKey: YWESUEPQFZGVJT-LZYVFWKHSA-N
• XLogP: 6.62
• TPSA: 35.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.22
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of [3-[2-[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]-1-adamantyl]methanol (CID 58457651) is [3-[2-[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]-1-adamantyl]methanol.

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

The canonical SMILES for [3-[2-[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]-1-adamantyl]methanol is CC(C)[C@H](CN1CCC(C2C=CC(Cl)=CC2)C(C)(C)C1)NCCC12CC3CC(CC(CO)(C3)C1)C2.

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

The InChIKey is YWESUEPQFZGVJT-LZYVFWKHSA-N. The full InChI is InChI=1S/C31H51ClN2O/c1-22(2)28(18-34-12-9-27(29(3,4)20-34)25-5-7-26(32)8-6-25)33-11-10-30-14-23-13-24(15-30)17-31(16-23,19-30)21-35/h5,7-8,22-25,27-28,33,35H,6,9-21H2,1-4H3/t23?,24?,25?,27?,28-,30?,31?/m0/s1.

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

[3-[2-[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]-1-adamantyl]methanol has a molecular weight of 503.22 g/mol, XLogP of 6.62, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]-1-adamantyl]methanol is sourced from PubChem (CID 58457651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).