(3R)-3-benzyl-5-[[(2S)-2-[1-(tert-butylamino)ethenyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]oxolan-2-one

C28H38N4O2 — CID 100958483

IUPAC(3R)-3-benzyl-5-[[(2S)-2-[1-(tert-butylamino)ethenyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]oxolan-2-one
SMILESC=C(NC(C)(C)C)[C@@H]1CN(Cc2cccnc2)CCN1CC1C[C@@H](Cc2ccccc2)C(=O)O1
InChIInChI=1S/C28H38N4O2/c1-21(30-28(2,3)4)26-20-31(18-23-11-8-12-29-17-23)13-14-32(26)19-25-16-24(27(33)34-25)15-22-9-6-5-7-10-22/h5-12,17,24-26,30H,1,13-16,18-20H2,2-4H3/t24-,25?,26+/m1/s1
InChIKeyHTWJMPSSSVCFNS-ITNFAHLUSA-N
MW462.64 g/mol
LogP3.64
Rot. Bonds8

About (3R)-3-benzyl-5-[[(2S)-2-[1-(tert-butylamino)ethenyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]oxolan-2-one

(3R)-3-benzyl-5-[[(2S)-2-[1-(tert-butylamino)ethenyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]oxolan-2-one (PubChem CID 100958483) has the molecular formula C28H38N4O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is (3R)-3-benzyl-5-[[(2S)-2-[1-(tert-butylamino)ethenyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]oxolan-2-one.

Molecular Properties

Compound Name(3R)-3-benzyl-5-[[(2S)-2-[1-(tert-butylamino)ethenyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]oxolan-2-one
PubChem CID100958483
Molecular FormulaC28H38N4O2
Molecular Weight462.64 g/mol
Exact Mass462.30
IUPAC Name(3R)-3-benzyl-5-[[(2S)-2-[1-(tert-butylamino)ethenyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]oxolan-2-one
SMILESC=C(NC(C)(C)C)[C@@H]1CN(Cc2cccnc2)CCN1CC1C[C@@H](Cc2ccccc2)C(=O)O1
InChIInChI=1S/C28H38N4O2/c1-21(30-28(2,3)4)26-20-31(18-23-11-8-12-29-17-23)13-14-32(26)19-25-16-24(27(33)34-25)15-22-9-6-5-7-10-22/h5-12,17,24-26,30H,1,13-16,18-20H2,2-4H3/t24-,25?,26+/m1/s1
InChIKeyHTWJMPSSSVCFNS-ITNFAHLUSA-N
XLogP3.64
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-5-[[(2S)-2-[1-(tert-butylamino)ethenyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]oxolan-2-one?
The IUPAC name of (3R)-3-benzyl-5-[[(2S)-2-[1-(tert-butylamino)ethenyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]oxolan-2-one (CID 100958483) is (3R)-3-benzyl-5-[[(2S)-2-[1-(tert-butylamino)ethenyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]oxolan-2-one.
What is the SMILES notation for (3R)-3-benzyl-5-[[(2S)-2-[1-(tert-butylamino)ethenyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]oxolan-2-one?
The canonical SMILES for (3R)-3-benzyl-5-[[(2S)-2-[1-(tert-butylamino)ethenyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]oxolan-2-one is C=C(NC(C)(C)C)[C@@H]1CN(Cc2cccnc2)CCN1CC1C[C@@H](Cc2ccccc2)C(=O)O1.
What is the InChIKey of (3R)-3-benzyl-5-[[(2S)-2-[1-(tert-butylamino)ethenyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]oxolan-2-one?
The InChIKey is HTWJMPSSSVCFNS-ITNFAHLUSA-N. The full InChI is InChI=1S/C28H38N4O2/c1-21(30-28(2,3)4)26-20-31(18-23-11-8-12-29-17-23)13-14-32(26)19-25-16-24(27(33)34-25)15-22-9-6-5-7-10-22/h5-12,17,24-26,30H,1,13-16,18-20H2,2-4H3/t24-,25?,26+/m1/s1.
What are the key properties of (3R)-3-benzyl-5-[[(2S)-2-[1-(tert-butylamino)ethenyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]oxolan-2-one?
(3R)-3-benzyl-5-[[(2S)-2-[1-(tert-butylamino)ethenyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]oxolan-2-one has a molecular weight of 462.64 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-5-[[(2S)-2-[1-(tert-butylamino)ethenyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]oxolan-2-one is sourced from PubChem (CID 100958483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).