N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide

C21H23N5O5 — CID 18277135

IUPACN-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccc(N3CCCC3=O)cc2)c1=O
InChIInChI=1S/C21H23N5O5/c1-3-11-24-19(29)25(12-4-2)21(31)26(20(24)30)14-17(27)22-15-7-9-16(10-8-15)23-13-5-6-18(23)28/h3-4,7-10H,1-2,5-6,11-14H2,(H,22,27)
InChIKeyOLCDMSIGZFHMMC-UHFFFAOYSA-N
MW425.45 g/mol
LogP0.31
Rot. Bonds8

About N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide

N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide (PubChem CID 18277135) has the molecular formula C21H23N5O5 and a molecular weight of 425.45 g/mol. Its IUPAC name is N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide
PubChem CID18277135
Molecular FormulaC21H23N5O5
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC NameN-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccc(N3CCCC3=O)cc2)c1=O
InChIInChI=1S/C21H23N5O5/c1-3-11-24-19(29)25(12-4-2)21(31)26(20(24)30)14-17(27)22-15-7-9-16(10-8-15)23-13-5-6-18(23)28/h3-4,7-10H,1-2,5-6,11-14H2,(H,22,27)
InChIKeyOLCDMSIGZFHMMC-UHFFFAOYSA-N
XLogP0.31
TPSA115.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide?
The IUPAC name of N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide (CID 18277135) is N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide.
What is the SMILES notation for N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide?
The canonical SMILES for N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide is C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccc(N3CCCC3=O)cc2)c1=O.
What is the InChIKey of N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide?
The InChIKey is OLCDMSIGZFHMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5/c1-3-11-24-19(29)25(12-4-2)21(31)26(20(24)30)14-17(27)22-15-7-9-16(10-8-15)23-13-5-6-18(23)28/h3-4,7-10H,1-2,5-6,11-14H2,(H,22,27).
What are the key properties of N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide?
N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide has a molecular weight of 425.45 g/mol, XLogP of 0.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide is sourced from PubChem (CID 18277135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).