(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-2-[[hydroxy-[5-(1-hydroxyethyl)-3-methoxycyclohex-3-en-1-yl]methyl]amino]-3-methylbutan-1-ol

C26H47ClN2O4 — CID 143524785

IUPAC(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-2-[[hydroxy-[5-(1-hydroxyethyl)-3-methoxycyclohex-3-en-1-yl]methyl]amino]-3-methylbutan-1-ol
SMILESCOC1=CC(C(C)O)CC(C(O)N[C@H](C(C)C)C(O)N2CCC(C3CCC(Cl)CC3)CC2)C1
InChIInChI=1S/C26H47ClN2O4/c1-16(2)24(28-25(31)21-13-20(17(3)30)14-23(15-21)33-4)26(32)29-11-9-19(10-12-29)18-5-7-22(27)8-6-18/h14,16-22,24-26,28,30-32H,5-13,15H2,1-4H3/t17?,18?,20?,21?,22?,24-,25?,26?/m1/s1
InChIKeyUIQODQWFKUZQJM-WGLWIOPCSA-N
MW487.13 g/mol
LogP3.68
Rot. Bonds9

About (2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-2-[[hydroxy-[5-(1-hydroxyethyl)-3-methoxycyclohex-3-en-1-yl]methyl]amino]-3-methylbutan-1-ol

(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-2-[[hydroxy-[5-(1-hydroxyethyl)-3-methoxycyclohex-3-en-1-yl]methyl]amino]-3-methylbutan-1-ol (PubChem CID 143524785) has the molecular formula C26H47ClN2O4 and a molecular weight of 487.13 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-2-[[hydroxy-[5-(1-hydroxyethyl)-3-methoxycyclohex-3-en-1-yl]methyl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-2-[[hydroxy-[5-(1-hydroxyethyl)-3-methoxycyclohex-3-en-1-yl]methyl]amino]-3-methylbutan-1-ol
PubChem CID143524785
Molecular FormulaC26H47ClN2O4
Molecular Weight487.13 g/mol
Exact Mass486.32
IUPAC Name(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-2-[[hydroxy-[5-(1-hydroxyethyl)-3-methoxycyclohex-3-en-1-yl]methyl]amino]-3-methylbutan-1-ol
SMILESCOC1=CC(C(C)O)CC(C(O)N[C@H](C(C)C)C(O)N2CCC(C3CCC(Cl)CC3)CC2)C1
InChIInChI=1S/C26H47ClN2O4/c1-16(2)24(28-25(31)21-13-20(17(3)30)14-23(15-21)33-4)26(32)29-11-9-19(10-12-29)18-5-7-22(27)8-6-18/h14,16-22,24-26,28,30-32H,5-13,15H2,1-4H3/t17?,18?,20?,21?,22?,24-,25?,26?/m1/s1
InChIKeyUIQODQWFKUZQJM-WGLWIOPCSA-N
XLogP3.68
TPSA85.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.13
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-2-[[hydroxy-[5-(1-hydroxyethyl)-3-methoxycyclohex-3-en-1-yl]methyl]amino]-3-methylbutan-1-ol?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-2-[[hydroxy-[5-(1-hydroxyethyl)-3-methoxycyclohex-3-en-1-yl]methyl]amino]-3-methylbutan-1-ol (CID 143524785) is (2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-2-[[hydroxy-[5-(1-hydroxyethyl)-3-methoxycyclohex-3-en-1-yl]methyl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-2-[[hydroxy-[5-(1-hydroxyethyl)-3-methoxycyclohex-3-en-1-yl]methyl]amino]-3-methylbutan-1-ol?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-2-[[hydroxy-[5-(1-hydroxyethyl)-3-methoxycyclohex-3-en-1-yl]methyl]amino]-3-methylbutan-1-ol is COC1=CC(C(C)O)CC(C(O)N[C@H](C(C)C)C(O)N2CCC(C3CCC(Cl)CC3)CC2)C1.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-2-[[hydroxy-[5-(1-hydroxyethyl)-3-methoxycyclohex-3-en-1-yl]methyl]amino]-3-methylbutan-1-ol?
The InChIKey is UIQODQWFKUZQJM-WGLWIOPCSA-N. The full InChI is InChI=1S/C26H47ClN2O4/c1-16(2)24(28-25(31)21-13-20(17(3)30)14-23(15-21)33-4)26(32)29-11-9-19(10-12-29)18-5-7-22(27)8-6-18/h14,16-22,24-26,28,30-32H,5-13,15H2,1-4H3/t17?,18?,20?,21?,22?,24-,25?,26?/m1/s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-2-[[hydroxy-[5-(1-hydroxyethyl)-3-methoxycyclohex-3-en-1-yl]methyl]amino]-3-methylbutan-1-ol?
(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-2-[[hydroxy-[5-(1-hydroxyethyl)-3-methoxycyclohex-3-en-1-yl]methyl]amino]-3-methylbutan-1-ol has a molecular weight of 487.13 g/mol, XLogP of 3.68, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-2-[[hydroxy-[5-(1-hydroxyethyl)-3-methoxycyclohex-3-en-1-yl]methyl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 143524785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).