4-[(2R)-3-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-2-[[3-(hydroxymethyl)cyclohexyl]methylamino]propyl]cyclohexen-1-ol

C30H53ClN2O2 — CID 58457593

IUPAC4-[(2R)-3-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-2-[[3-(hydroxymethyl)cyclohexyl]methylamino]propyl]cyclohexen-1-ol
SMILESCC1(C)CN(C[C@@H](CC2CC=C(O)CC2)NCC2CCCC(CO)C2)CCC1C1CCC(Cl)CC1
InChIInChI=1S/C30H53ClN2O2/c1-30(2)21-33(15-14-29(30)25-8-10-26(31)11-9-25)19-27(17-22-6-12-28(35)13-7-22)32-18-23-4-3-5-24(16-23)20-34/h12,22-27,29,32,34-35H,3-11,13-21H2,1-2H3/t22?,23?,24?,25?,26?,27-,29?/m1/s1
InChIKeyGQJAGDZQFWCHTG-JNWCIYNUSA-N
MW509.22 g/mol
LogP6.52
Rot. Bonds9

About 4-[(2R)-3-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-2-[[3-(hydroxymethyl)cyclohexyl]methylamino]propyl]cyclohexen-1-ol

4-[(2R)-3-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-2-[[3-(hydroxymethyl)cyclohexyl]methylamino]propyl]cyclohexen-1-ol (PubChem CID 58457593) has the molecular formula C30H53ClN2O2 and a molecular weight of 509.22 g/mol. Its IUPAC name is 4-[(2R)-3-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-2-[[3-(hydroxymethyl)cyclohexyl]methylamino]propyl]cyclohexen-1-ol.

Molecular Properties

Compound Name4-[(2R)-3-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-2-[[3-(hydroxymethyl)cyclohexyl]methylamino]propyl]cyclohexen-1-ol
PubChem CID58457593
Molecular FormulaC30H53ClN2O2
Molecular Weight509.22 g/mol
Exact Mass508.38
IUPAC Name4-[(2R)-3-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-2-[[3-(hydroxymethyl)cyclohexyl]methylamino]propyl]cyclohexen-1-ol
SMILESCC1(C)CN(C[C@@H](CC2CC=C(O)CC2)NCC2CCCC(CO)C2)CCC1C1CCC(Cl)CC1
InChIInChI=1S/C30H53ClN2O2/c1-30(2)21-33(15-14-29(30)25-8-10-26(31)11-9-25)19-27(17-22-6-12-28(35)13-7-22)32-18-23-4-3-5-24(16-23)20-34/h12,22-27,29,32,34-35H,3-11,13-21H2,1-2H3/t22?,23?,24?,25?,26?,27-,29?/m1/s1
InChIKeyGQJAGDZQFWCHTG-JNWCIYNUSA-N
XLogP6.52
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.22
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-3-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-2-[[3-(hydroxymethyl)cyclohexyl]methylamino]propyl]cyclohexen-1-ol?
The IUPAC name of 4-[(2R)-3-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-2-[[3-(hydroxymethyl)cyclohexyl]methylamino]propyl]cyclohexen-1-ol (CID 58457593) is 4-[(2R)-3-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-2-[[3-(hydroxymethyl)cyclohexyl]methylamino]propyl]cyclohexen-1-ol.
What is the SMILES notation for 4-[(2R)-3-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-2-[[3-(hydroxymethyl)cyclohexyl]methylamino]propyl]cyclohexen-1-ol?
The canonical SMILES for 4-[(2R)-3-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-2-[[3-(hydroxymethyl)cyclohexyl]methylamino]propyl]cyclohexen-1-ol is CC1(C)CN(C[C@@H](CC2CC=C(O)CC2)NCC2CCCC(CO)C2)CCC1C1CCC(Cl)CC1.
What is the InChIKey of 4-[(2R)-3-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-2-[[3-(hydroxymethyl)cyclohexyl]methylamino]propyl]cyclohexen-1-ol?
The InChIKey is GQJAGDZQFWCHTG-JNWCIYNUSA-N. The full InChI is InChI=1S/C30H53ClN2O2/c1-30(2)21-33(15-14-29(30)25-8-10-26(31)11-9-25)19-27(17-22-6-12-28(35)13-7-22)32-18-23-4-3-5-24(16-23)20-34/h12,22-27,29,32,34-35H,3-11,13-21H2,1-2H3/t22?,23?,24?,25?,26?,27-,29?/m1/s1.
What are the key properties of 4-[(2R)-3-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-2-[[3-(hydroxymethyl)cyclohexyl]methylamino]propyl]cyclohexen-1-ol?
4-[(2R)-3-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-2-[[3-(hydroxymethyl)cyclohexyl]methylamino]propyl]cyclohexen-1-ol has a molecular weight of 509.22 g/mol, XLogP of 6.52, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-3-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-2-[[3-(hydroxymethyl)cyclohexyl]methylamino]propyl]cyclohexen-1-ol is sourced from PubChem (CID 58457593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).