(2R)-1-[(4R)-4-[(1R)-4-chlorocyclohex-3-en-1-yl]-3,3-dimethylpiperidin-1-yl]-2-[[cyclopentyl(hydroxy)methyl]amino]-3-methylbutan-1-ol

C24H43ClN2O2 — CID 118964554

About (2R)-1-[(4R)-4-[(1R)-4-chlorocyclohex-3-en-1-yl]-3,3-dimethylpiperidin-1-yl]-2-[[cyclopentyl(hydroxy)methyl]amino]-3-methylbutan-1-ol

(2R)-1-[(4R)-4-[(1R)-4-chlorocyclohex-3-en-1-yl]-3,3-dimethylpiperidin-1-yl]-2-[[cyclopentyl(hydroxy)methyl]amino]-3-methylbutan-1-ol (PubChem CID 118964554) has the molecular formula C24H43ClN2O2 and a molecular weight of 427.07 g/mol. Its IUPAC name is (2R)-1-[(4R)-4-[(1R)-4-chlorocyclohex-3-en-1-yl]-3,3-dimethylpiperidin-1-yl]-2-[[cyclopentyl(hydroxy)methyl]amino]-3-methylbutan-1-ol.

Molecular Properties

• Compound Name: (2R)-1-[(4R)-4-[(1R)-4-chlorocyclohex-3-en-1-yl]-3,3-dimethylpiperidin-1-yl]-2-[[cyclopentyl(hydroxy)methyl]amino]-3-methylbutan-1-ol
• PubChem CID: 118964554
• Molecular Formula: C24H43ClN2O2
• Molecular Weight: 427.07 g/mol
• Exact Mass: 426.30
• IUPAC Name: (2R)-1-[(4R)-4-[(1R)-4-chlorocyclohex-3-en-1-yl]-3,3-dimethylpiperidin-1-yl]-2-[[cyclopentyl(hydroxy)methyl]amino]-3-methylbutan-1-ol
• SMILES: CC(C)[C@@H](NC(O)C1CCCC1)C(O)N1CC[C@H]([C@H]2CC=C(Cl)CC2)C(C)(C)C1
• InChI: InChI=1S/C24H43ClN2O2/c1-16(2)21(26-22(28)18-7-5-6-8-18)23(29)27-14-13-20(24(3,4)15-27)17-9-11-19(25)12-10-17/h11,16-18,20-23,26,28-29H,5-10,12-15H2,1-4H3/t17-,20+,21+,22?,23?/m0/s1
• InChIKey: QLMYWANDFUUWAL-UECJLKTISA-N
• XLogP: 4.70
• TPSA: 55.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.07
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4R)-4-[(1R)-4-chlorocyclohex-3-en-1-yl]-3,3-dimethylpiperidin-1-yl]-2-[[cyclopentyl(hydroxy)methyl]amino]-3-methylbutan-1-ol?

The IUPAC name of (2R)-1-[(4R)-4-[(1R)-4-chlorocyclohex-3-en-1-yl]-3,3-dimethylpiperidin-1-yl]-2-[[cyclopentyl(hydroxy)methyl]amino]-3-methylbutan-1-ol (CID 118964554) is (2R)-1-[(4R)-4-[(1R)-4-chlorocyclohex-3-en-1-yl]-3,3-dimethylpiperidin-1-yl]-2-[[cyclopentyl(hydroxy)methyl]amino]-3-methylbutan-1-ol.

What is the SMILES notation for (2R)-1-[(4R)-4-[(1R)-4-chlorocyclohex-3-en-1-yl]-3,3-dimethylpiperidin-1-yl]-2-[[cyclopentyl(hydroxy)methyl]amino]-3-methylbutan-1-ol?

The canonical SMILES for (2R)-1-[(4R)-4-[(1R)-4-chlorocyclohex-3-en-1-yl]-3,3-dimethylpiperidin-1-yl]-2-[[cyclopentyl(hydroxy)methyl]amino]-3-methylbutan-1-ol is CC(C)[C@@H](NC(O)C1CCCC1)C(O)N1CC[C@H]([C@H]2CC=C(Cl)CC2)C(C)(C)C1.

What is the InChIKey of (2R)-1-[(4R)-4-[(1R)-4-chlorocyclohex-3-en-1-yl]-3,3-dimethylpiperidin-1-yl]-2-[[cyclopentyl(hydroxy)methyl]amino]-3-methylbutan-1-ol?

The InChIKey is QLMYWANDFUUWAL-UECJLKTISA-N. The full InChI is InChI=1S/C24H43ClN2O2/c1-16(2)21(26-22(28)18-7-5-6-8-18)23(29)27-14-13-20(24(3,4)15-27)17-9-11-19(25)12-10-17/h11,16-18,20-23,26,28-29H,5-10,12-15H2,1-4H3/t17-,20+,21+,22?,23?/m0/s1.

What are the key properties of (2R)-1-[(4R)-4-[(1R)-4-chlorocyclohex-3-en-1-yl]-3,3-dimethylpiperidin-1-yl]-2-[[cyclopentyl(hydroxy)methyl]amino]-3-methylbutan-1-ol?

(2R)-1-[(4R)-4-[(1R)-4-chlorocyclohex-3-en-1-yl]-3,3-dimethylpiperidin-1-yl]-2-[[cyclopentyl(hydroxy)methyl]amino]-3-methylbutan-1-ol has a molecular weight of 427.07 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(4R)-4-[(1R)-4-chlorocyclohex-3-en-1-yl]-3,3-dimethylpiperidin-1-yl]-2-[[cyclopentyl(hydroxy)methyl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 118964554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).