3-[5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzoic acid

C23H26N4O4 — CID 118946250

IUPAC3-[5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C#N)c1
InChIInChI=1S/C23H26N4O4/c1-15-5-6-16(21(28)29)12-19(15)18-11-17(13-24)20(25-14-18)26-7-9-27(10-8-26)22(30)31-23(2,3)4/h5-6,11-12,14H,7-10H2,1-4H3,(H,28,29)
InChIKeyMHOWPIZVDICOMK-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.68
Rot. Bonds3

About 3-[5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzoic acid

3-[5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzoic acid (PubChem CID 118946250) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 3-[5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzoic acid
PubChem CID118946250
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name3-[5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C#N)c1
InChIInChI=1S/C23H26N4O4/c1-15-5-6-16(21(28)29)12-19(15)18-11-17(13-24)20(25-14-18)26-7-9-27(10-8-26)22(30)31-23(2,3)4/h5-6,11-12,14H,7-10H2,1-4H3,(H,28,29)
InChIKeyMHOWPIZVDICOMK-UHFFFAOYSA-N
XLogP3.68
TPSA106.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[3-cyano-5-(5-methoxycarbonyl-2-methylphenyl)-2-pyridinyl]piperazine-1-carboxylate
CID 118946246
tert-butyl 4-(5-bromo-3-cyano-2-pyridinyl)piperazine-1-carboxylate
CID 66524905
tert-butyl 4-(5-methoxycarbonyl-3-phenyl-2-pyridinyl)piperazine-1-carboxylate
CID 59427561
tert-butyl 4-[2-cyano-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate;ethane
CID 170576680
tert-butyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 46739269
tert-butyl 4-(3-cyano-6-ethyl-2-pyridinyl)piperazine-1-carboxylate
CID 167443704
2-cyano-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 99770705
tert-butyl 4-(3-bromo-4-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 176508616
tert-butyl 4-[2-cyano-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate
CID 166021789
tert-butyl 4-(5-cyano-6-methylsulfanyl-2-phenylpyrimidin-4-yl)piperazine-1-carboxylate
CID 139881696
tert-butyl 4-[5-(6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 155181405
tert-butyl 4-[5-(3-cyano-1H-indol-6-yl)-2-pyridinyl]piperazine-1-carboxylate;ethane
CID 164553944

Frequently Asked Questions

What is the IUPAC name of 3-[5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzoic acid?
The IUPAC name of 3-[5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzoic acid (CID 118946250) is 3-[5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1-c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C#N)c1.
What is the InChIKey of 3-[5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzoic acid?
The InChIKey is MHOWPIZVDICOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-15-5-6-16(21(28)29)12-19(15)18-11-17(13-24)20(25-14-18)26-7-9-27(10-8-26)22(30)31-23(2,3)4/h5-6,11-12,14H,7-10H2,1-4H3,(H,28,29).
What are the key properties of 3-[5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzoic acid?
3-[5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzoic acid has a molecular weight of 422.49 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzoic acid is sourced from PubChem (CID 118946250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).