1-(isoquinolin-5-ylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid

C20H25N3O4 — CID 69098806

IUPAC1-(isoquinolin-5-ylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cccc3cnccc23)C(C(=O)O)C1
InChIInChI=1S/C20H25N3O4/c1-20(2,3)27-19(26)23-10-9-22(17(13-23)18(24)25)12-15-6-4-5-14-11-21-8-7-16(14)15/h4-8,11,17H,9-10,12-13H2,1-3H3,(H,24,25)
InChIKeyLZCUXEADKHNJNV-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.74
Rot. Bonds3

About 1-(isoquinolin-5-ylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid

1-(isoquinolin-5-ylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid (PubChem CID 69098806) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 1-(isoquinolin-5-ylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(isoquinolin-5-ylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
PubChem CID69098806
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name1-(isoquinolin-5-ylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cccc3cnccc23)C(C(=O)O)C1
InChIInChI=1S/C20H25N3O4/c1-20(2,3)27-19(26)23-10-9-22(17(13-23)18(24)25)12-15-6-4-5-14-11-21-8-7-16(14)15/h4-8,11,17H,9-10,12-13H2,1-3H3,(H,24,25)
InChIKeyLZCUXEADKHNJNV-UHFFFAOYSA-N
XLogP2.74
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(isoquinolin-5-ylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid with MolForge

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Related Compounds

(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyrazin-2-ylmethyl)piperazine-2-carboxylic acid
CID 97173988
(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid
CID 97173976
tert-butyl 2-benzyl-4-(isoquinolin-5-ylmethyl)piperazine-1-carboxylate
CID 24948577
(2S)-1-[(3-chloropyrazin-2-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97173989
(2R)-1-[(3-methoxypyrazin-2-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97168277
(2S)-1-[(2-bromo-4-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97173979
2-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072538
tert-butyl 3-isoquinolin-5-yloxy-4-phenylpyrrolidine-1-carboxylate
CID 175367131
tert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 97177200
tert-butyl 3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71635020
(3S)-1-(isoquinolin-5-ylmethyl)piperidine-3-carboxylic acid
CID 125437616
2-[[(2R)-2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073111

Frequently Asked Questions

What is the IUPAC name of 1-(isoquinolin-5-ylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The IUPAC name of 1-(isoquinolin-5-ylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid (CID 69098806) is 1-(isoquinolin-5-ylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 1-(isoquinolin-5-ylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The canonical SMILES for 1-(isoquinolin-5-ylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCN(Cc2cccc3cnccc23)C(C(=O)O)C1.
What is the InChIKey of 1-(isoquinolin-5-ylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The InChIKey is LZCUXEADKHNJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-20(2,3)27-19(26)23-10-9-22(17(13-23)18(24)25)12-15-6-4-5-14-11-21-8-7-16(14)15/h4-8,11,17H,9-10,12-13H2,1-3H3,(H,24,25).
What are the key properties of 1-(isoquinolin-5-ylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
1-(isoquinolin-5-ylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid has a molecular weight of 371.44 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isoquinolin-5-ylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 69098806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).