1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-3-methylbutan-2-ol;trihydrate

C23H47ClN2O4 — CID 158791072

About 1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-3-methylbutan-2-ol;trihydrate

1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-3-methylbutan-2-ol;trihydrate (PubChem CID 158791072) has the molecular formula C23H47ClN2O4 and a molecular weight of 451.09 g/mol. Its IUPAC name is 1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-3-methylbutan-2-ol;trihydrate.

Molecular Properties

• Compound Name: 1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-3-methylbutan-2-ol;trihydrate
• PubChem CID: 158791072
• Molecular Formula: C23H47ClN2O4
• Molecular Weight: 451.09 g/mol
• Exact Mass: 450.32
• IUPAC Name: 1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-3-methylbutan-2-ol;trihydrate
• SMILES: CC(C)C(O)CN[C@@H](CN1CC[C@H](C2=CC=C(Cl)CC2)C(C)(C)C1)C(C)C.O.O.O
• InChI: InChI=1S/C23H41ClN2O.3H2O/c1-16(2)21(25-13-22(27)17(3)4)14-26-12-11-20(23(5,6)15-26)18-7-9-19(24)10-8-18;;;/h7,9,16-17,20-22,25,27H,8,10-15H2,1-6H3;3*1H2/t20-,21+,22?;;;/m1.../s1
• InChIKey: XATLITIONIGSDS-GEZPJLMKSA-N
• XLogP: 2.33
• TPSA: 130.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.09
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-3-methylbutan-2-ol;trihydrate (CID 158791072) is 1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-3-methylbutan-2-ol;trihydrate.

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

The canonical SMILES for 1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-3-methylbutan-2-ol;trihydrate is CC(C)C(O)CN[C@@H](CN1CC[C@H](C2=CC=C(Cl)CC2)C(C)(C)C1)C(C)C.O.O.O.

What is the InChIKey of 1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-3-methylbutan-2-ol;trihydrate?

The InChIKey is XATLITIONIGSDS-GEZPJLMKSA-N. The full InChI is InChI=1S/C23H41ClN2O.3H2O/c1-16(2)21(25-13-22(27)17(3)4)14-26-12-11-20(23(5,6)15-26)18-7-9-19(24)10-8-18;;;/h7,9,16-17,20-22,25,27H,8,10-15H2,1-6H3;3*1H2/t20-,21+,22?;;;/m1.../s1.

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

1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-3-methylbutan-2-ol;trihydrate has a molecular weight of 451.09 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-3-methylbutan-2-ol;trihydrate is sourced from PubChem (CID 158791072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).