1-phenyl-5-[4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]pentane-1,5-dione

C28H36N2O3 — CID 99983899

IUPAC1-phenyl-5-[4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]pentane-1,5-dione
SMILESO=C(CCCC(=O)N1CCC(N2CCC[C@H]2COCc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C28H36N2O3/c31-27(24-11-5-2-6-12-24)14-7-15-28(32)29-19-16-25(17-20-29)30-18-8-13-26(30)22-33-21-23-9-3-1-4-10-23/h1-6,9-12,25-26H,7-8,13-22H2/t26-/m0/s1
InChIKeyZVVMHVSSDLDMSP-SANMLTNESA-N
MW448.61 g/mol
LogP4.71
Rot. Bonds10

About 1-phenyl-5-[4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]pentane-1,5-dione

1-phenyl-5-[4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]pentane-1,5-dione (PubChem CID 99983899) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is 1-phenyl-5-[4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]pentane-1,5-dione.

Molecular Properties

Compound Name1-phenyl-5-[4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]pentane-1,5-dione
PubChem CID99983899
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC Name1-phenyl-5-[4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]pentane-1,5-dione
SMILESO=C(CCCC(=O)N1CCC(N2CCC[C@H]2COCc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C28H36N2O3/c31-27(24-11-5-2-6-12-24)14-7-15-28(32)29-19-16-25(17-20-29)30-18-8-13-26(30)22-33-21-23-9-3-1-4-10-23/h1-6,9-12,25-26H,7-8,13-22H2/t26-/m0/s1
InChIKeyZVVMHVSSDLDMSP-SANMLTNESA-N
XLogP4.71
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]pent-4-en-1-one
CID 99983777
4-[3-oxo-3-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propyl]benzonitrile
CID 86264513
3-(3-chlorophenyl)-1-[4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propan-1-one
CID 99983910
[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 99983791
2-(3-methylphenyl)-1-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
CID 86264501
2-(2-methylphenoxy)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
CID 99983850
2-indol-1-yl-1-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
CID 91624703
2-(4-ethoxyphenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
CID 100704635
(5-methylpyrazin-2-yl)-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone
CID 99984013
(4-methylthiophen-2-yl)-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone
CID 91624699
[4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 99983988
1-phenyl-5-[4-(triazol-2-yl)piperidin-1-yl]pentane-1,5-dione
CID 121164859

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-5-[4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]pentane-1,5-dione?
The IUPAC name of 1-phenyl-5-[4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]pentane-1,5-dione (CID 99983899) is 1-phenyl-5-[4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]pentane-1,5-dione.
What is the SMILES notation for 1-phenyl-5-[4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]pentane-1,5-dione?
The canonical SMILES for 1-phenyl-5-[4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]pentane-1,5-dione is O=C(CCCC(=O)N1CCC(N2CCC[C@H]2COCc2ccccc2)CC1)c1ccccc1.
What is the InChIKey of 1-phenyl-5-[4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]pentane-1,5-dione?
The InChIKey is ZVVMHVSSDLDMSP-SANMLTNESA-N. The full InChI is InChI=1S/C28H36N2O3/c31-27(24-11-5-2-6-12-24)14-7-15-28(32)29-19-16-25(17-20-29)30-18-8-13-26(30)22-33-21-23-9-3-1-4-10-23/h1-6,9-12,25-26H,7-8,13-22H2/t26-/m0/s1.
What are the key properties of 1-phenyl-5-[4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]pentane-1,5-dione?
1-phenyl-5-[4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]pentane-1,5-dione has a molecular weight of 448.61 g/mol, XLogP of 4.71, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-5-[4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]pentane-1,5-dione is sourced from PubChem (CID 99983899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).