[3-[[[(2R,3S)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol

C27H49ClN2O — CID 58457931

IUPAC[3-[[[(2R,3S)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol
SMILESCC[C@H](C)[C@H](CN1CCC(C2=CCC(Cl)CC2)C(C)(C)C1)NCC1CCCC(CO)C1
InChIInChI=1S/C27H49ClN2O/c1-5-20(2)26(29-16-21-7-6-8-22(15-21)18-31)17-30-14-13-25(27(3,4)19-30)23-9-11-24(28)12-10-23/h9,20-22,24-26,29,31H,5-8,10-19H2,1-4H3/t20-,21?,22?,24?,25?,26-/m0/s1
InChIKeyMASQHXDKSIJBDC-KONDKKCESA-N
MW453.16 g/mol
LogP5.86
Rot. Bonds9

About [3-[[[(2R,3S)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol

[3-[[[(2R,3S)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol (PubChem CID 58457931) has the molecular formula C27H49ClN2O and a molecular weight of 453.16 g/mol. Its IUPAC name is [3-[[[(2R,3S)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol.

Molecular Properties

Compound Name[3-[[[(2R,3S)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol
PubChem CID58457931
Molecular FormulaC27H49ClN2O
Molecular Weight453.16 g/mol
Exact Mass452.35
IUPAC Name[3-[[[(2R,3S)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol
SMILESCC[C@H](C)[C@H](CN1CCC(C2=CCC(Cl)CC2)C(C)(C)C1)NCC1CCCC(CO)C1
InChIInChI=1S/C27H49ClN2O/c1-5-20(2)26(29-16-21-7-6-8-22(15-21)18-31)17-30-14-13-25(27(3,4)19-30)23-9-11-24(28)12-10-23/h9,20-22,24-26,29,31H,5-8,10-19H2,1-4H3/t20-,21?,22?,24?,25?,26-/m0/s1
InChIKeyMASQHXDKSIJBDC-KONDKKCESA-N
XLogP5.86
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.16
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[[(2R,3S)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol?
The IUPAC name of [3-[[[(2R,3S)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol (CID 58457931) is [3-[[[(2R,3S)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol.
What is the SMILES notation for [3-[[[(2R,3S)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol?
The canonical SMILES for [3-[[[(2R,3S)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol is CC[C@H](C)[C@H](CN1CCC(C2=CCC(Cl)CC2)C(C)(C)C1)NCC1CCCC(CO)C1.
What is the InChIKey of [3-[[[(2R,3S)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol?
The InChIKey is MASQHXDKSIJBDC-KONDKKCESA-N. The full InChI is InChI=1S/C27H49ClN2O/c1-5-20(2)26(29-16-21-7-6-8-22(15-21)18-31)17-30-14-13-25(27(3,4)19-30)23-9-11-24(28)12-10-23/h9,20-22,24-26,29,31H,5-8,10-19H2,1-4H3/t20-,21?,22?,24?,25?,26-/m0/s1.
What are the key properties of [3-[[[(2R,3S)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol?
[3-[[[(2R,3S)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol has a molecular weight of 453.16 g/mol, XLogP of 5.86, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[(2R,3S)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol is sourced from PubChem (CID 58457931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).