5-[(2R)-4-[6-(cyclohexa-1,5-dien-1-ylmethyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylic acid

C23H28N6O2 — CID 143926374

IUPAC5-[(2R)-4-[6-(cyclohexa-1,5-dien-1-ylmethyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylic acid
SMILESCc1c(CC2=CCCC=C2)nnc(N2CCN(c3cnc(C(=O)O)cn3)[C@H](C)C2)c1C
InChIInChI=1S/C23H28N6O2/c1-15-14-28(9-10-29(15)21-13-24-20(12-25-21)23(30)31)22-17(3)16(2)19(26-27-22)11-18-7-5-4-6-8-18/h5,7-8,12-13,15H,4,6,9-11,14H2,1-3H3,(H,30,31)/t15-/m1/s1
InChIKeyFRRCGCNODDHZKV-OAHLLOKOSA-N
MW420.52 g/mol
LogP3.12
Rot. Bonds5

About 5-[(2R)-4-[6-(cyclohexa-1,5-dien-1-ylmethyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylic acid

5-[(2R)-4-[6-(cyclohexa-1,5-dien-1-ylmethyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylic acid (PubChem CID 143926374) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 5-[(2R)-4-[6-(cyclohexa-1,5-dien-1-ylmethyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2R)-4-[6-(cyclohexa-1,5-dien-1-ylmethyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylic acid
PubChem CID143926374
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name5-[(2R)-4-[6-(cyclohexa-1,5-dien-1-ylmethyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylic acid
SMILESCc1c(CC2=CCCC=C2)nnc(N2CCN(c3cnc(C(=O)O)cn3)[C@H](C)C2)c1C
InChIInChI=1S/C23H28N6O2/c1-15-14-28(9-10-29(15)21-13-24-20(12-25-21)23(30)31)22-17(3)16(2)19(26-27-22)11-18-7-5-4-6-8-18/h5,7-8,12-13,15H,4,6,9-11,14H2,1-3H3,(H,30,31)/t15-/m1/s1
InChIKeyFRRCGCNODDHZKV-OAHLLOKOSA-N
XLogP3.12
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-4-[6-(cyclohexa-1,5-dien-1-ylmethyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[(2R)-4-[6-(cyclohexa-1,5-dien-1-ylmethyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylic acid (CID 143926374) is 5-[(2R)-4-[6-(cyclohexa-1,5-dien-1-ylmethyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[(2R)-4-[6-(cyclohexa-1,5-dien-1-ylmethyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[(2R)-4-[6-(cyclohexa-1,5-dien-1-ylmethyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylic acid is Cc1c(CC2=CCCC=C2)nnc(N2CCN(c3cnc(C(=O)O)cn3)[C@H](C)C2)c1C.
What is the InChIKey of 5-[(2R)-4-[6-(cyclohexa-1,5-dien-1-ylmethyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylic acid?
The InChIKey is FRRCGCNODDHZKV-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-15-14-28(9-10-29(15)21-13-24-20(12-25-21)23(30)31)22-17(3)16(2)19(26-27-22)11-18-7-5-4-6-8-18/h5,7-8,12-13,15H,4,6,9-11,14H2,1-3H3,(H,30,31)/t15-/m1/s1.
What are the key properties of 5-[(2R)-4-[6-(cyclohexa-1,5-dien-1-ylmethyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylic acid?
5-[(2R)-4-[6-(cyclohexa-1,5-dien-1-ylmethyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylic acid has a molecular weight of 420.52 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-4-[6-(cyclohexa-1,5-dien-1-ylmethyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 143926374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).