1-oxo-3-[[4-[2-(2-oxoimidazolidin-1-yl)ethyl]piperazin-1-yl]methyl]-2-phenylisoquinoline-4-carboxylic acid

C26H29N5O4 — CID 67492908

IUPAC1-oxo-3-[[4-[2-(2-oxoimidazolidin-1-yl)ethyl]piperazin-1-yl]methyl]-2-phenylisoquinoline-4-carboxylic acid
SMILESO=C(O)c1c(CN2CCN(CCN3CCNC3=O)CC2)n(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C26H29N5O4/c32-24-21-9-5-4-8-20(21)23(25(33)34)22(31(24)19-6-2-1-3-7-19)18-29-14-12-28(13-15-29)16-17-30-11-10-27-26(30)35/h1-9H,10-18H2,(H,27,35)(H,33,34)
InChIKeyVMKZUXJUYBFCKP-UHFFFAOYSA-N
MW475.55 g/mol
LogP1.83
Rot. Bonds7

About 1-oxo-3-[[4-[2-(2-oxoimidazolidin-1-yl)ethyl]piperazin-1-yl]methyl]-2-phenylisoquinoline-4-carboxylic acid

1-oxo-3-[[4-[2-(2-oxoimidazolidin-1-yl)ethyl]piperazin-1-yl]methyl]-2-phenylisoquinoline-4-carboxylic acid (PubChem CID 67492908) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is 1-oxo-3-[[4-[2-(2-oxoimidazolidin-1-yl)ethyl]piperazin-1-yl]methyl]-2-phenylisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-oxo-3-[[4-[2-(2-oxoimidazolidin-1-yl)ethyl]piperazin-1-yl]methyl]-2-phenylisoquinoline-4-carboxylic acid
PubChem CID67492908
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Name1-oxo-3-[[4-[2-(2-oxoimidazolidin-1-yl)ethyl]piperazin-1-yl]methyl]-2-phenylisoquinoline-4-carboxylic acid
SMILESO=C(O)c1c(CN2CCN(CCN3CCNC3=O)CC2)n(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C26H29N5O4/c32-24-21-9-5-4-8-20(21)23(25(33)34)22(31(24)19-6-2-1-3-7-19)18-29-14-12-28(13-15-29)16-17-30-11-10-27-26(30)35/h1-9H,10-18H2,(H,27,35)(H,33,34)
InChIKeyVMKZUXJUYBFCKP-UHFFFAOYSA-N
XLogP1.83
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-3-[[4-[2-(2-oxoimidazolidin-1-yl)ethyl]piperazin-1-yl]methyl]-2-phenylisoquinoline-4-carboxylic acid?
The IUPAC name of 1-oxo-3-[[4-[2-(2-oxoimidazolidin-1-yl)ethyl]piperazin-1-yl]methyl]-2-phenylisoquinoline-4-carboxylic acid (CID 67492908) is 1-oxo-3-[[4-[2-(2-oxoimidazolidin-1-yl)ethyl]piperazin-1-yl]methyl]-2-phenylisoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-oxo-3-[[4-[2-(2-oxoimidazolidin-1-yl)ethyl]piperazin-1-yl]methyl]-2-phenylisoquinoline-4-carboxylic acid?
The canonical SMILES for 1-oxo-3-[[4-[2-(2-oxoimidazolidin-1-yl)ethyl]piperazin-1-yl]methyl]-2-phenylisoquinoline-4-carboxylic acid is O=C(O)c1c(CN2CCN(CCN3CCNC3=O)CC2)n(-c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 1-oxo-3-[[4-[2-(2-oxoimidazolidin-1-yl)ethyl]piperazin-1-yl]methyl]-2-phenylisoquinoline-4-carboxylic acid?
The InChIKey is VMKZUXJUYBFCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4/c32-24-21-9-5-4-8-20(21)23(25(33)34)22(31(24)19-6-2-1-3-7-19)18-29-14-12-28(13-15-29)16-17-30-11-10-27-26(30)35/h1-9H,10-18H2,(H,27,35)(H,33,34).
What are the key properties of 1-oxo-3-[[4-[2-(2-oxoimidazolidin-1-yl)ethyl]piperazin-1-yl]methyl]-2-phenylisoquinoline-4-carboxylic acid?
1-oxo-3-[[4-[2-(2-oxoimidazolidin-1-yl)ethyl]piperazin-1-yl]methyl]-2-phenylisoquinoline-4-carboxylic acid has a molecular weight of 475.55 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-3-[[4-[2-(2-oxoimidazolidin-1-yl)ethyl]piperazin-1-yl]methyl]-2-phenylisoquinoline-4-carboxylic acid is sourced from PubChem (CID 67492908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).