1-[[(2S,4S)-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-dioxolan-2-yl]methyl]piperidin-2-one

C27H35N3O4 — CID 46934639

IUPAC1-[[(2S,4S)-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-dioxolan-2-yl]methyl]piperidin-2-one
SMILESCOc1ccccc1N1CCN(C[C@H]2CO[C@@](CN3CCCCC3=O)(c3ccccc3)O2)CC1
InChIInChI=1S/C27H35N3O4/c1-32-25-12-6-5-11-24(25)29-17-15-28(16-18-29)19-23-20-33-27(34-23,22-9-3-2-4-10-22)21-30-14-8-7-13-26(30)31/h2-6,9-12,23H,7-8,13-21H2,1H3/t23-,27+/m0/s1
InChIKeyHCVFJHZVTICJEK-WNCULLNHSA-N
MW465.59 g/mol
LogP3.10
Rot. Bonds7

About 1-[[(2S,4S)-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-dioxolan-2-yl]methyl]piperidin-2-one

1-[[(2S,4S)-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-dioxolan-2-yl]methyl]piperidin-2-one (PubChem CID 46934639) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is 1-[[(2S,4S)-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-dioxolan-2-yl]methyl]piperidin-2-one.

Molecular Properties

Compound Name1-[[(2S,4S)-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-dioxolan-2-yl]methyl]piperidin-2-one
PubChem CID46934639
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name1-[[(2S,4S)-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-dioxolan-2-yl]methyl]piperidin-2-one
SMILESCOc1ccccc1N1CCN(C[C@H]2CO[C@@](CN3CCCCC3=O)(c3ccccc3)O2)CC1
InChIInChI=1S/C27H35N3O4/c1-32-25-12-6-5-11-24(25)29-17-15-28(16-18-29)19-23-20-33-27(34-23,22-9-3-2-4-10-22)21-30-14-8-7-13-26(30)31/h2-6,9-12,23H,7-8,13-21H2,1H3/t23-,27+/m0/s1
InChIKeyHCVFJHZVTICJEK-WNCULLNHSA-N
XLogP3.10
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4S)-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-dioxolan-2-yl]methyl]piperidin-2-one?
The IUPAC name of 1-[[(2S,4S)-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-dioxolan-2-yl]methyl]piperidin-2-one (CID 46934639) is 1-[[(2S,4S)-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-dioxolan-2-yl]methyl]piperidin-2-one.
What is the SMILES notation for 1-[[(2S,4S)-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-dioxolan-2-yl]methyl]piperidin-2-one?
The canonical SMILES for 1-[[(2S,4S)-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-dioxolan-2-yl]methyl]piperidin-2-one is COc1ccccc1N1CCN(C[C@H]2CO[C@@](CN3CCCCC3=O)(c3ccccc3)O2)CC1.
What is the InChIKey of 1-[[(2S,4S)-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-dioxolan-2-yl]methyl]piperidin-2-one?
The InChIKey is HCVFJHZVTICJEK-WNCULLNHSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-32-25-12-6-5-11-24(25)29-17-15-28(16-18-29)19-23-20-33-27(34-23,22-9-3-2-4-10-22)21-30-14-8-7-13-26(30)31/h2-6,9-12,23H,7-8,13-21H2,1H3/t23-,27+/m0/s1.
What are the key properties of 1-[[(2S,4S)-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-dioxolan-2-yl]methyl]piperidin-2-one?
1-[[(2S,4S)-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-dioxolan-2-yl]methyl]piperidin-2-one has a molecular weight of 465.59 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4S)-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-dioxolan-2-yl]methyl]piperidin-2-one is sourced from PubChem (CID 46934639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).