(2S)-2-(2-methoxy-5-methylphenyl)-2-(4-pyrazin-2-ylpiperazin-1-yl)acetic acid

C18H22N4O3 — CID 97193236

IUPAC(2S)-2-(2-methoxy-5-methylphenyl)-2-(4-pyrazin-2-ylpiperazin-1-yl)acetic acid
SMILESCOc1ccc(C)cc1[C@@H](C(=O)O)N1CCN(c2cnccn2)CC1
InChIInChI=1S/C18H22N4O3/c1-13-3-4-15(25-2)14(11-13)17(18(23)24)22-9-7-21(8-10-22)16-12-19-5-6-20-16/h3-6,11-12,17H,7-10H2,1-2H3,(H,23,24)/t17-/m0/s1
InChIKeyZOSUZFDTFPRRBT-KRWDZBQOSA-N
MW342.40 g/mol
LogP1.74
Rot. Bonds5

About (2S)-2-(2-methoxy-5-methylphenyl)-2-(4-pyrazin-2-ylpiperazin-1-yl)acetic acid

(2S)-2-(2-methoxy-5-methylphenyl)-2-(4-pyrazin-2-ylpiperazin-1-yl)acetic acid (PubChem CID 97193236) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is (2S)-2-(2-methoxy-5-methylphenyl)-2-(4-pyrazin-2-ylpiperazin-1-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2-(2-methoxy-5-methylphenyl)-2-(4-pyrazin-2-ylpiperazin-1-yl)acetic acid
PubChem CID97193236
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name(2S)-2-(2-methoxy-5-methylphenyl)-2-(4-pyrazin-2-ylpiperazin-1-yl)acetic acid
SMILESCOc1ccc(C)cc1[C@@H](C(=O)O)N1CCN(c2cnccn2)CC1
InChIInChI=1S/C18H22N4O3/c1-13-3-4-15(25-2)14(11-13)17(18(23)24)22-9-7-21(8-10-22)16-12-19-5-6-20-16/h3-6,11-12,17H,7-10H2,1-2H3,(H,23,24)/t17-/m0/s1
InChIKeyZOSUZFDTFPRRBT-KRWDZBQOSA-N
XLogP1.74
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,6-dihydro-2H-pyridin-1-yl)-2-(2-methoxy-5-methylphenyl)acetic acid
CID 46992005
2-(4-pyrazin-2-ylpiperazin-1-yl)propanoic acid
CID 62311866
2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)acetic acid
CID 46999052
N'-(2-methoxy-5-methylphenyl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide
CID 121107842
2-(4-methoxy-2-methylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
CID 72887088
(2R)-2-(4-methoxy-2-methylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
CID 97198091
(2S)-2-(5-fluoro-2-methoxyphenyl)-2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]acetic acid
CID 95046791
(2R)-2-(5-chloro-2-methoxyphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 97207767
2-(5-isothiocyanato-2-methoxyphenyl)-2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetic acid
CID 88977448
(2R)-2-(2,3-dimethoxy-5-methylphenyl)-2-(4-pyridin-4-ylpiperidin-1-yl)acetic acid
CID 97268824
(4-ethoxy-3-methylphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 86938426
N-[[(3R)-3-hydroxy-1-pyrazin-2-ylpyrrolidin-3-yl]methyl]-2-(2-methoxy-5-methylphenyl)acetamide
CID 124999254

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methoxy-5-methylphenyl)-2-(4-pyrazin-2-ylpiperazin-1-yl)acetic acid?
The IUPAC name of (2S)-2-(2-methoxy-5-methylphenyl)-2-(4-pyrazin-2-ylpiperazin-1-yl)acetic acid (CID 97193236) is (2S)-2-(2-methoxy-5-methylphenyl)-2-(4-pyrazin-2-ylpiperazin-1-yl)acetic acid.
What is the SMILES notation for (2S)-2-(2-methoxy-5-methylphenyl)-2-(4-pyrazin-2-ylpiperazin-1-yl)acetic acid?
The canonical SMILES for (2S)-2-(2-methoxy-5-methylphenyl)-2-(4-pyrazin-2-ylpiperazin-1-yl)acetic acid is COc1ccc(C)cc1[C@@H](C(=O)O)N1CCN(c2cnccn2)CC1.
What is the InChIKey of (2S)-2-(2-methoxy-5-methylphenyl)-2-(4-pyrazin-2-ylpiperazin-1-yl)acetic acid?
The InChIKey is ZOSUZFDTFPRRBT-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-13-3-4-15(25-2)14(11-13)17(18(23)24)22-9-7-21(8-10-22)16-12-19-5-6-20-16/h3-6,11-12,17H,7-10H2,1-2H3,(H,23,24)/t17-/m0/s1.
What are the key properties of (2S)-2-(2-methoxy-5-methylphenyl)-2-(4-pyrazin-2-ylpiperazin-1-yl)acetic acid?
(2S)-2-(2-methoxy-5-methylphenyl)-2-(4-pyrazin-2-ylpiperazin-1-yl)acetic acid has a molecular weight of 342.40 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methoxy-5-methylphenyl)-2-(4-pyrazin-2-ylpiperazin-1-yl)acetic acid is sourced from PubChem (CID 97193236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).