3-[[4-(N-cyano-N'-methylcarbamimidoyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxylic acid

C24H24N6O2 — CID 23497708

IUPAC3-[[4-(N-cyano-N'-methylcarbamimidoyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxylic acid
SMILESC/N=C(\NC#N)N1CCN(Cc2c(-c3ccccc3)nc3ccccc3c2C(=O)O)CC1
InChIInChI=1S/C24H24N6O2/c1-26-24(27-16-25)30-13-11-29(12-14-30)15-19-21(23(31)32)18-9-5-6-10-20(18)28-22(19)17-7-3-2-4-8-17/h2-10H,11-15H2,1H3,(H,26,27)(H,31,32)
InChIKeyPRLOHFZDQLJIJN-UHFFFAOYSA-N
MW428.50 g/mol
LogP2.77
Rot. Bonds4

About 3-[[4-(N-cyano-N'-methylcarbamimidoyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxylic acid

3-[[4-(N-cyano-N'-methylcarbamimidoyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxylic acid (PubChem CID 23497708) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 3-[[4-(N-cyano-N'-methylcarbamimidoyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(N-cyano-N'-methylcarbamimidoyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxylic acid
PubChem CID23497708
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Name3-[[4-(N-cyano-N'-methylcarbamimidoyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxylic acid
SMILESC/N=C(\NC#N)N1CCN(Cc2c(-c3ccccc3)nc3ccccc3c2C(=O)O)CC1
InChIInChI=1S/C24H24N6O2/c1-26-24(27-16-25)30-13-11-29(12-14-30)15-19-21(23(31)32)18-9-5-6-10-20(18)28-22(19)17-7-3-2-4-8-17/h2-10H,11-15H2,1H3,(H,26,27)(H,31,32)
InChIKeyPRLOHFZDQLJIJN-UHFFFAOYSA-N
XLogP2.77
TPSA104.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(N-cyano-N'-methylcarbamimidoyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxylic acid?
The IUPAC name of 3-[[4-(N-cyano-N'-methylcarbamimidoyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxylic acid (CID 23497708) is 3-[[4-(N-cyano-N'-methylcarbamimidoyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxylic acid.
What is the SMILES notation for 3-[[4-(N-cyano-N'-methylcarbamimidoyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxylic acid?
The canonical SMILES for 3-[[4-(N-cyano-N'-methylcarbamimidoyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxylic acid is C/N=C(\NC#N)N1CCN(Cc2c(-c3ccccc3)nc3ccccc3c2C(=O)O)CC1.
What is the InChIKey of 3-[[4-(N-cyano-N'-methylcarbamimidoyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxylic acid?
The InChIKey is PRLOHFZDQLJIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2/c1-26-24(27-16-25)30-13-11-29(12-14-30)15-19-21(23(31)32)18-9-5-6-10-20(18)28-22(19)17-7-3-2-4-8-17/h2-10H,11-15H2,1H3,(H,26,27)(H,31,32).
What are the key properties of 3-[[4-(N-cyano-N'-methylcarbamimidoyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxylic acid?
3-[[4-(N-cyano-N'-methylcarbamimidoyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxylic acid has a molecular weight of 428.50 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(N-cyano-N'-methylcarbamimidoyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxylic acid is sourced from PubChem (CID 23497708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).