[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-1,2,3,6-tetrahydropyridin-5-yl]methanol

C23H40ClN3O — CID 58458080

IUPAC[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-1,2,3,6-tetrahydropyridin-5-yl]methanol
SMILESCC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)CC1)NCC1C=C(CO)CNC1
InChIInChI=1S/C23H40ClN3O/c1-17(2)23(26-14-18-11-19(16-28)13-25-12-18)15-27-9-7-21(8-10-27)20-3-5-22(24)6-4-20/h3,5,11,17-18,20-23,25-26,28H,4,6-10,12-16H2,1-2H3/t18?,20?,22?,23-/m0/s1
InChIKeyPDPAZFUCSFLYRZ-NRUDEOEASA-N
MW410.05 g/mol
LogP3.02
Rot. Bonds8

About [3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-1,2,3,6-tetrahydropyridin-5-yl]methanol

[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-1,2,3,6-tetrahydropyridin-5-yl]methanol (PubChem CID 58458080) has the molecular formula C23H40ClN3O and a molecular weight of 410.05 g/mol. Its IUPAC name is [3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-1,2,3,6-tetrahydropyridin-5-yl]methanol.

Molecular Properties

Compound Name[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-1,2,3,6-tetrahydropyridin-5-yl]methanol
PubChem CID58458080
Molecular FormulaC23H40ClN3O
Molecular Weight410.05 g/mol
Exact Mass409.29
IUPAC Name[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-1,2,3,6-tetrahydropyridin-5-yl]methanol
SMILESCC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)CC1)NCC1C=C(CO)CNC1
InChIInChI=1S/C23H40ClN3O/c1-17(2)23(26-14-18-11-19(16-28)13-25-12-18)15-27-9-7-21(8-10-27)20-3-5-22(24)6-4-20/h3,5,11,17-18,20-23,25-26,28H,4,6-10,12-16H2,1-2H3/t18?,20?,22?,23-/m0/s1
InChIKeyPDPAZFUCSFLYRZ-NRUDEOEASA-N
XLogP3.02
TPSA47.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.05
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-1,2,3,6-tetrahydropyridin-5-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-1,2,3,6-tetrahydropyridin-5-yl]methanol?
The IUPAC name of [3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-1,2,3,6-tetrahydropyridin-5-yl]methanol (CID 58458080) is [3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-1,2,3,6-tetrahydropyridin-5-yl]methanol.
What is the SMILES notation for [3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-1,2,3,6-tetrahydropyridin-5-yl]methanol?
The canonical SMILES for [3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-1,2,3,6-tetrahydropyridin-5-yl]methanol is CC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)CC1)NCC1C=C(CO)CNC1.
What is the InChIKey of [3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-1,2,3,6-tetrahydropyridin-5-yl]methanol?
The InChIKey is PDPAZFUCSFLYRZ-NRUDEOEASA-N. The full InChI is InChI=1S/C23H40ClN3O/c1-17(2)23(26-14-18-11-19(16-28)13-25-12-18)15-27-9-7-21(8-10-27)20-3-5-22(24)6-4-20/h3,5,11,17-18,20-23,25-26,28H,4,6-10,12-16H2,1-2H3/t18?,20?,22?,23-/m0/s1.
What are the key properties of [3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-1,2,3,6-tetrahydropyridin-5-yl]methanol?
[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-1,2,3,6-tetrahydropyridin-5-yl]methanol has a molecular weight of 410.05 g/mol, XLogP of 3.02, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-1,2,3,6-tetrahydropyridin-5-yl]methanol is sourced from PubChem (CID 58458080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).