[[(3R)-2-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-4-methylpentan-3-yl]amino]-cyclopent-3-en-1-ylmethanol

C25H43ClN2O — CID 143524883

IUPAC[[(3R)-2-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-4-methylpentan-3-yl]amino]-cyclopent-3-en-1-ylmethanol
SMILESCC(C)[C@@H](NC(O)C1CC=CC1)C(C)N1CCC(C2=CCC(Cl)CC2)C(C)(C)C1
InChIInChI=1S/C25H43ClN2O/c1-17(2)23(27-24(29)20-8-6-7-9-20)18(3)28-15-14-22(25(4,5)16-28)19-10-12-21(26)13-11-19/h6-7,10,17-18,20-24,27,29H,8-9,11-16H2,1-5H3/t18?,21?,22?,23-,24?/m1/s1
InChIKeyUEJKKWPTQFFWMM-IODYJVJSSA-N
MW423.09 g/mol
LogP5.34
Rot. Bonds7

About [[(3R)-2-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-4-methylpentan-3-yl]amino]-cyclopent-3-en-1-ylmethanol

[[(3R)-2-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-4-methylpentan-3-yl]amino]-cyclopent-3-en-1-ylmethanol (PubChem CID 143524883) has the molecular formula C25H43ClN2O and a molecular weight of 423.09 g/mol. Its IUPAC name is [[(3R)-2-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-4-methylpentan-3-yl]amino]-cyclopent-3-en-1-ylmethanol.

Molecular Properties

Compound Name[[(3R)-2-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-4-methylpentan-3-yl]amino]-cyclopent-3-en-1-ylmethanol
PubChem CID143524883
Molecular FormulaC25H43ClN2O
Molecular Weight423.09 g/mol
Exact Mass422.31
IUPAC Name[[(3R)-2-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-4-methylpentan-3-yl]amino]-cyclopent-3-en-1-ylmethanol
SMILESCC(C)[C@@H](NC(O)C1CC=CC1)C(C)N1CCC(C2=CCC(Cl)CC2)C(C)(C)C1
InChIInChI=1S/C25H43ClN2O/c1-17(2)23(27-24(29)20-8-6-7-9-20)18(3)28-15-14-22(25(4,5)16-28)19-10-12-21(26)13-11-19/h6-7,10,17-18,20-24,27,29H,8-9,11-16H2,1-5H3/t18?,21?,22?,23-,24?/m1/s1
InChIKeyUEJKKWPTQFFWMM-IODYJVJSSA-N
XLogP5.34
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.09
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(3R)-2-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-4-methylpentan-3-yl]amino]-cyclopent-3-en-1-ylmethanol?
The IUPAC name of [[(3R)-2-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-4-methylpentan-3-yl]amino]-cyclopent-3-en-1-ylmethanol (CID 143524883) is [[(3R)-2-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-4-methylpentan-3-yl]amino]-cyclopent-3-en-1-ylmethanol.
What is the SMILES notation for [[(3R)-2-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-4-methylpentan-3-yl]amino]-cyclopent-3-en-1-ylmethanol?
The canonical SMILES for [[(3R)-2-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-4-methylpentan-3-yl]amino]-cyclopent-3-en-1-ylmethanol is CC(C)[C@@H](NC(O)C1CC=CC1)C(C)N1CCC(C2=CCC(Cl)CC2)C(C)(C)C1.
What is the InChIKey of [[(3R)-2-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-4-methylpentan-3-yl]amino]-cyclopent-3-en-1-ylmethanol?
The InChIKey is UEJKKWPTQFFWMM-IODYJVJSSA-N. The full InChI is InChI=1S/C25H43ClN2O/c1-17(2)23(27-24(29)20-8-6-7-9-20)18(3)28-15-14-22(25(4,5)16-28)19-10-12-21(26)13-11-19/h6-7,10,17-18,20-24,27,29H,8-9,11-16H2,1-5H3/t18?,21?,22?,23-,24?/m1/s1.
What are the key properties of [[(3R)-2-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-4-methylpentan-3-yl]amino]-cyclopent-3-en-1-ylmethanol?
[[(3R)-2-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-4-methylpentan-3-yl]amino]-cyclopent-3-en-1-ylmethanol has a molecular weight of 423.09 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3R)-2-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-4-methylpentan-3-yl]amino]-cyclopent-3-en-1-ylmethanol is sourced from PubChem (CID 143524883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).