1-[2-[(2S)-2-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazinane-2,4-dione

C18H23N3O4 — CID 97212457

IUPAC1-[2-[(2S)-2-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazinane-2,4-dione
SMILESCOc1ccc(C[C@@H]2CCCN2C(=O)CN2CCC(=O)NC2=O)cc1
InChIInChI=1S/C18H23N3O4/c1-25-15-6-4-13(5-7-15)11-14-3-2-9-21(14)17(23)12-20-10-8-16(22)19-18(20)24/h4-7,14H,2-3,8-12H2,1H3,(H,19,22,24)/t14-/m0/s1
InChIKeySYNQPXGMBWCEPY-AWEZNQCLSA-N
MW345.40 g/mol
LogP1.17
Rot. Bonds5

About 1-[2-[(2S)-2-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazinane-2,4-dione

1-[2-[(2S)-2-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazinane-2,4-dione (PubChem CID 97212457) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-[2-[(2S)-2-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[2-[(2S)-2-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazinane-2,4-dione
PubChem CID97212457
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name1-[2-[(2S)-2-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazinane-2,4-dione
SMILESCOc1ccc(C[C@@H]2CCCN2C(=O)CN2CCC(=O)NC2=O)cc1
InChIInChI=1S/C18H23N3O4/c1-25-15-6-4-13(5-7-15)11-14-3-2-9-21(14)17(23)12-20-10-8-16(22)19-18(20)24/h4-7,14H,2-3,8-12H2,1H3,(H,19,22,24)/t14-/m0/s1
InChIKeySYNQPXGMBWCEPY-AWEZNQCLSA-N
XLogP1.17
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S)-2-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[2-[(2S)-2-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazinane-2,4-dione (CID 97212457) is 1-[2-[(2S)-2-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[2-[(2S)-2-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[2-[(2S)-2-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazinane-2,4-dione is COc1ccc(C[C@@H]2CCCN2C(=O)CN2CCC(=O)NC2=O)cc1.
What is the InChIKey of 1-[2-[(2S)-2-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazinane-2,4-dione?
The InChIKey is SYNQPXGMBWCEPY-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-25-15-6-4-13(5-7-15)11-14-3-2-9-21(14)17(23)12-20-10-8-16(22)19-18(20)24/h4-7,14H,2-3,8-12H2,1H3,(H,19,22,24)/t14-/m0/s1.
What are the key properties of 1-[2-[(2S)-2-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazinane-2,4-dione?
1-[2-[(2S)-2-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazinane-2,4-dione has a molecular weight of 345.40 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S)-2-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 97212457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).