2-[(3S,4S)-1-(1-methylimidazole-4-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

C23H31N5O3 — CID 110078238

IUPAC2-[(3S,4S)-1-(1-methylimidazole-4-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)C[C@H]2CN(C(=O)c3cn(C)cn3)CC[C@@H]2Oc2ccccc2)CC1
InChIInChI=1S/C23H31N5O3/c1-25-10-12-27(13-11-25)22(29)14-18-15-28(23(30)20-16-26(2)17-24-20)9-8-21(18)31-19-6-4-3-5-7-19/h3-7,16-18,21H,8-15H2,1-2H3/t18-,21-/m0/s1
InChIKeyJCUFJJWECXFWTG-RXVVDRJESA-N
MW425.53 g/mol
LogP1.49
Rot. Bonds5

About 2-[(3S,4S)-1-(1-methylimidazole-4-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[(3S,4S)-1-(1-methylimidazole-4-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 110078238) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-[(3S,4S)-1-(1-methylimidazole-4-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(3S,4S)-1-(1-methylimidazole-4-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID110078238
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name2-[(3S,4S)-1-(1-methylimidazole-4-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)C[C@H]2CN(C(=O)c3cn(C)cn3)CC[C@@H]2Oc2ccccc2)CC1
InChIInChI=1S/C23H31N5O3/c1-25-10-12-27(13-11-25)22(29)14-18-15-28(23(30)20-16-26(2)17-24-20)9-8-21(18)31-19-6-4-3-5-7-19/h3-7,16-18,21H,8-15H2,1-2H3/t18-,21-/m0/s1
InChIKeyJCUFJJWECXFWTG-RXVVDRJESA-N
XLogP1.49
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-1-(1-methylimidazole-4-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(3S,4S)-1-(1-methylimidazole-4-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 110078238) is 2-[(3S,4S)-1-(1-methylimidazole-4-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(3S,4S)-1-(1-methylimidazole-4-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(3S,4S)-1-(1-methylimidazole-4-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)C[C@H]2CN(C(=O)c3cn(C)cn3)CC[C@@H]2Oc2ccccc2)CC1.
What is the InChIKey of 2-[(3S,4S)-1-(1-methylimidazole-4-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is JCUFJJWECXFWTG-RXVVDRJESA-N. The full InChI is InChI=1S/C23H31N5O3/c1-25-10-12-27(13-11-25)22(29)14-18-15-28(23(30)20-16-26(2)17-24-20)9-8-21(18)31-19-6-4-3-5-7-19/h3-7,16-18,21H,8-15H2,1-2H3/t18-,21-/m0/s1.
What are the key properties of 2-[(3S,4S)-1-(1-methylimidazole-4-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[(3S,4S)-1-(1-methylimidazole-4-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 425.53 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-1-(1-methylimidazole-4-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 110078238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).