[3-(dimethylamino)pyrrolidin-1-yl]-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone;hydrochloride

C30H44ClN5O3 — CID 126640234

About [3-(dimethylamino)pyrrolidin-1-yl]-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone;hydrochloride

[3-(dimethylamino)pyrrolidin-1-yl]-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone;hydrochloride (PubChem CID 126640234) has the molecular formula C30H44ClN5O3 and a molecular weight of 558.17 g/mol. Its IUPAC name is [3-(dimethylamino)pyrrolidin-1-yl]-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone;hydrochloride.

Molecular Properties

• Compound Name: [3-(dimethylamino)pyrrolidin-1-yl]-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone;hydrochloride
• PubChem CID: 126640234
• Molecular Formula: C30H44ClN5O3
• Molecular Weight: 558.17 g/mol
• Exact Mass: 557.31
• IUPAC Name: [3-(dimethylamino)pyrrolidin-1-yl]-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone;hydrochloride
• SMILES: CC(C)c1noc(N2CCC(COc3ccc(C4=CCC(C(=O)N5CCC(N(C)C)C5)CC4)cc3)CC2)n1.Cl
• InChI: InChI=1S/C30H43N5O3.ClH/c1-21(2)28-31-30(38-32-28)34-16-13-22(14-17-34)20-37-27-11-9-24(10-12-27)23-5-7-25(8-6-23)29(36)35-18-15-26(19-35)33(3)4;/h5,9-12,21-22,25-26H,6-8,13-20H2,1-4H3;1H
• InChIKey: LMJTWYQGJZZUPL-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 74.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.17
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)pyrrolidin-1-yl]-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone;hydrochloride?

The IUPAC name of [3-(dimethylamino)pyrrolidin-1-yl]-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone;hydrochloride (CID 126640234) is [3-(dimethylamino)pyrrolidin-1-yl]-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone;hydrochloride.

What is the SMILES notation for [3-(dimethylamino)pyrrolidin-1-yl]-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone;hydrochloride?

The canonical SMILES for [3-(dimethylamino)pyrrolidin-1-yl]-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone;hydrochloride is CC(C)c1noc(N2CCC(COc3ccc(C4=CCC(C(=O)N5CCC(N(C)C)C5)CC4)cc3)CC2)n1.Cl.

What is the InChIKey of [3-(dimethylamino)pyrrolidin-1-yl]-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone;hydrochloride?

The InChIKey is LMJTWYQGJZZUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N5O3.ClH/c1-21(2)28-31-30(38-32-28)34-16-13-22(14-17-34)20-37-27-11-9-24(10-12-27)23-5-7-25(8-6-23)29(36)35-18-15-26(19-35)33(3)4;/h5,9-12,21-22,25-26H,6-8,13-20H2,1-4H3;1H.

What are the key properties of [3-(dimethylamino)pyrrolidin-1-yl]-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone;hydrochloride?

[3-(dimethylamino)pyrrolidin-1-yl]-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone;hydrochloride has a molecular weight of 558.17 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(dimethylamino)pyrrolidin-1-yl]-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone;hydrochloride is sourced from PubChem (CID 126640234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).