2-[4-[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]piperazin-1-yl]ethanol

C25H37N5O2 — CID 38030405

IUPAC2-[4-[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]piperazin-1-yl]ethanol
SMILESCC1=C[C@@H](CN2CCN(CCO)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cccnc2)o1
InChIInChI=1S/C25H37N5O2/c1-18(2)23-14-21(15-24-27-28-25(32-24)20-5-4-6-26-16-20)19(3)13-22(23)17-30-9-7-29(8-10-30)11-12-31/h4-6,13,16,18,21-23,31H,7-12,14-15,17H2,1-3H3/t21-,22-,23-/m0/s1
InChIKeyWVKUKLQBSBBKHV-VABKMULXSA-N
MW439.60 g/mol
LogP3.14
Rot. Bonds8

About 2-[4-[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]piperazin-1-yl]ethanol

2-[4-[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]piperazin-1-yl]ethanol (PubChem CID 38030405) has the molecular formula C25H37N5O2 and a molecular weight of 439.60 g/mol. Its IUPAC name is 2-[4-[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]piperazin-1-yl]ethanol
PubChem CID38030405
Molecular FormulaC25H37N5O2
Molecular Weight439.60 g/mol
Exact Mass439.29
IUPAC Name2-[4-[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]piperazin-1-yl]ethanol
SMILESCC1=C[C@@H](CN2CCN(CCO)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cccnc2)o1
InChIInChI=1S/C25H37N5O2/c1-18(2)23-14-21(15-24-27-28-25(32-24)20-5-4-6-26-16-20)19(3)13-22(23)17-30-9-7-29(8-10-30)11-12-31/h4-6,13,16,18,21-23,31H,7-12,14-15,17H2,1-3H3/t21-,22-,23-/m0/s1
InChIKeyWVKUKLQBSBBKHV-VABKMULXSA-N
XLogP3.14
TPSA78.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]piperazin-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]piperazin-1-yl]ethanol (CID 38030405) is 2-[4-[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]piperazin-1-yl]ethanol is CC1=C[C@@H](CN2CCN(CCO)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cccnc2)o1.
What is the InChIKey of 2-[4-[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]piperazin-1-yl]ethanol?
The InChIKey is WVKUKLQBSBBKHV-VABKMULXSA-N. The full InChI is InChI=1S/C25H37N5O2/c1-18(2)23-14-21(15-24-27-28-25(32-24)20-5-4-6-26-16-20)19(3)13-22(23)17-30-9-7-29(8-10-30)11-12-31/h4-6,13,16,18,21-23,31H,7-12,14-15,17H2,1-3H3/t21-,22-,23-/m0/s1.
What are the key properties of 2-[4-[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]piperazin-1-yl]ethanol?
2-[4-[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]piperazin-1-yl]ethanol has a molecular weight of 439.60 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 38030405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).