2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

C22H33N3O2 — CID 38030194

IUPAC2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESCC1=C[C@@H](CO)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H33N3O2/c1-16(2)20-13-18(17(3)12-19(20)15-26)14-22(27)25-10-8-24(9-11-25)21-6-4-5-7-23-21/h4-7,12,16,18-20,26H,8-11,13-15H2,1-3H3/t18-,19-,20-/m0/s1
InChIKeySYLWGXLSYDPIDX-UFYCRDLUSA-N
MW371.53 g/mol
LogP2.97
Rot. Bonds5

About 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (PubChem CID 38030194) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
PubChem CID38030194
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Name2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESCC1=C[C@@H](CO)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H33N3O2/c1-16(2)20-13-18(17(3)12-19(20)15-26)14-22(27)25-10-8-24(9-11-25)21-6-4-5-7-23-21/h4-7,12,16,18-20,26H,8-11,13-15H2,1-3H3/t18-,19-,20-/m0/s1
InChIKeySYLWGXLSYDPIDX-UFYCRDLUSA-N
XLogP2.97
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.97
H-Bond Donors ≤ 51
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 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (CID 38030194) is 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is CC1=C[C@@H](CO)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is SYLWGXLSYDPIDX-UFYCRDLUSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-16(2)20-13-18(17(3)12-19(20)15-26)14-22(27)25-10-8-24(9-11-25)21-6-4-5-7-23-21/h4-7,12,16,18-20,26H,8-11,13-15H2,1-3H3/t18-,19-,20-/m0/s1.
What are the key properties of 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 371.53 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 38030194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).