4-[(2R)-3-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[3-(methoxymethyl)cyclohexyl]methylamino]propyl]cyclohex-2-en-1-ol

C31H51ClN2O2 — CID 58458091

IUPAC4-[(2R)-3-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[3-(methoxymethyl)cyclohexyl]methylamino]propyl]cyclohex-2-en-1-ol
SMILESCOCC1CCCC(CN[C@H](CC2C=CC(O)CC2)CN2CCC(C3C=CC(Cl)=CC3)C(C)(C)C2)C1
InChIInChI=1S/C31H51ClN2O2/c1-31(2)22-34(16-15-30(31)26-9-11-27(32)12-10-26)20-28(18-23-7-13-29(35)14-8-23)33-19-24-5-4-6-25(17-24)21-36-3/h7,9,11-13,23-26,28-30,33,35H,4-6,8,10,14-22H2,1-3H3/t23?,24?,25?,26?,28-,29?,30?/m1/s1
InChIKeyUMCYMRYLTOSOIM-ZVSXNBMVSA-N
MW519.21 g/mol
LogP6.16
Rot. Bonds10

About 4-[(2R)-3-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[3-(methoxymethyl)cyclohexyl]methylamino]propyl]cyclohex-2-en-1-ol

4-[(2R)-3-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[3-(methoxymethyl)cyclohexyl]methylamino]propyl]cyclohex-2-en-1-ol (PubChem CID 58458091) has the molecular formula C31H51ClN2O2 and a molecular weight of 519.21 g/mol. Its IUPAC name is 4-[(2R)-3-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[3-(methoxymethyl)cyclohexyl]methylamino]propyl]cyclohex-2-en-1-ol.

Molecular Properties

Compound Name4-[(2R)-3-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[3-(methoxymethyl)cyclohexyl]methylamino]propyl]cyclohex-2-en-1-ol
PubChem CID58458091
Molecular FormulaC31H51ClN2O2
Molecular Weight519.21 g/mol
Exact Mass518.36
IUPAC Name4-[(2R)-3-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[3-(methoxymethyl)cyclohexyl]methylamino]propyl]cyclohex-2-en-1-ol
SMILESCOCC1CCCC(CN[C@H](CC2C=CC(O)CC2)CN2CCC(C3C=CC(Cl)=CC3)C(C)(C)C2)C1
InChIInChI=1S/C31H51ClN2O2/c1-31(2)22-34(16-15-30(31)26-9-11-27(32)12-10-26)20-28(18-23-7-13-29(35)14-8-23)33-19-24-5-4-6-25(17-24)21-36-3/h7,9,11-13,23-26,28-30,33,35H,4-6,8,10,14-22H2,1-3H3/t23?,24?,25?,26?,28-,29?,30?/m1/s1
InChIKeyUMCYMRYLTOSOIM-ZVSXNBMVSA-N
XLogP6.16
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.21
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-3-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[3-(methoxymethyl)cyclohexyl]methylamino]propyl]cyclohex-2-en-1-ol?
The IUPAC name of 4-[(2R)-3-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[3-(methoxymethyl)cyclohexyl]methylamino]propyl]cyclohex-2-en-1-ol (CID 58458091) is 4-[(2R)-3-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[3-(methoxymethyl)cyclohexyl]methylamino]propyl]cyclohex-2-en-1-ol.
What is the SMILES notation for 4-[(2R)-3-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[3-(methoxymethyl)cyclohexyl]methylamino]propyl]cyclohex-2-en-1-ol?
The canonical SMILES for 4-[(2R)-3-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[3-(methoxymethyl)cyclohexyl]methylamino]propyl]cyclohex-2-en-1-ol is COCC1CCCC(CN[C@H](CC2C=CC(O)CC2)CN2CCC(C3C=CC(Cl)=CC3)C(C)(C)C2)C1.
What is the InChIKey of 4-[(2R)-3-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[3-(methoxymethyl)cyclohexyl]methylamino]propyl]cyclohex-2-en-1-ol?
The InChIKey is UMCYMRYLTOSOIM-ZVSXNBMVSA-N. The full InChI is InChI=1S/C31H51ClN2O2/c1-31(2)22-34(16-15-30(31)26-9-11-27(32)12-10-26)20-28(18-23-7-13-29(35)14-8-23)33-19-24-5-4-6-25(17-24)21-36-3/h7,9,11-13,23-26,28-30,33,35H,4-6,8,10,14-22H2,1-3H3/t23?,24?,25?,26?,28-,29?,30?/m1/s1.
What are the key properties of 4-[(2R)-3-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[3-(methoxymethyl)cyclohexyl]methylamino]propyl]cyclohex-2-en-1-ol?
4-[(2R)-3-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[3-(methoxymethyl)cyclohexyl]methylamino]propyl]cyclohex-2-en-1-ol has a molecular weight of 519.21 g/mol, XLogP of 6.16, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-3-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[3-(methoxymethyl)cyclohexyl]methylamino]propyl]cyclohex-2-en-1-ol is sourced from PubChem (CID 58458091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).