4-[[4-(5-ethynyl-1-oxo-2H-isoquinolin-3-yl)phenyl]methyl]piperazine-1-carboxylic acid

C23H21N3O3 — CID 141379177

IUPAC4-[[4-(5-ethynyl-1-oxo-2H-isoquinolin-3-yl)phenyl]methyl]piperazine-1-carboxylic acid
SMILESC#Cc1cccc2c(=O)[nH]c(-c3ccc(CN4CCN(C(=O)O)CC4)cc3)cc12
InChIInChI=1S/C23H21N3O3/c1-2-17-4-3-5-19-20(17)14-21(24-22(19)27)18-8-6-16(7-9-18)15-25-10-12-26(13-11-25)23(28)29/h1,3-9,14H,10-13,15H2,(H,24,27)(H,28,29)
InChIKeyNPGZTXZCOYXTQC-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.97
Rot. Bonds3

About 4-[[4-(5-ethynyl-1-oxo-2H-isoquinolin-3-yl)phenyl]methyl]piperazine-1-carboxylic acid

4-[[4-(5-ethynyl-1-oxo-2H-isoquinolin-3-yl)phenyl]methyl]piperazine-1-carboxylic acid (PubChem CID 141379177) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 4-[[4-(5-ethynyl-1-oxo-2H-isoquinolin-3-yl)phenyl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(5-ethynyl-1-oxo-2H-isoquinolin-3-yl)phenyl]methyl]piperazine-1-carboxylic acid
PubChem CID141379177
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name4-[[4-(5-ethynyl-1-oxo-2H-isoquinolin-3-yl)phenyl]methyl]piperazine-1-carboxylic acid
SMILESC#Cc1cccc2c(=O)[nH]c(-c3ccc(CN4CCN(C(=O)O)CC4)cc3)cc12
InChIInChI=1S/C23H21N3O3/c1-2-17-4-3-5-19-20(17)14-21(24-22(19)27)18-8-6-16(7-9-18)15-25-10-12-26(13-11-25)23(28)29/h1,3-9,14H,10-13,15H2,(H,24,27)(H,28,29)
InChIKeyNPGZTXZCOYXTQC-UHFFFAOYSA-N
XLogP2.97
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[[4-(5-ethynyl-1-oxo-2H-isoquinolin-3-yl)phenyl]methyl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-oxo-2H-isoquinolin-5-yl]methylcarbamic acid
CID 144805886
5-methyl-3-[4-(piperazin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one
CID 71737385
4-[[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methyl]piperazine-1-carboxylic acid
CID 175073157
5-methyl-3-[4-(morpholin-4-ylmethyl)phenyl]-2H-isoquinolin-1-one
CID 71736279
10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 101418290
3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-oxo-2H-isoquinoline-5-carbonitrile
CID 91664328
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881
2-(4-benzylpiperazine-1-carbonyl)-1-methyl-4H-pyrrolo[3,2-c]isoquinolin-5-one
CID 90644178
4-[[4-(6-fluoro-3-iodo-2H-indazol-5-yl)phenyl]methyl]piperazine-1-carboxylic acid
CID 156501305
4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methyl]piperazine-1-carboxylic acid
CID 67327205
4-[(3-carbamoyl-4-chlorophenyl)methyl]piperazine-1-carboxylic acid
CID 154031948
4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazine-1-carboxylic acid
CID 66716813

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-ethynyl-1-oxo-2H-isoquinolin-3-yl)phenyl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[[4-(5-ethynyl-1-oxo-2H-isoquinolin-3-yl)phenyl]methyl]piperazine-1-carboxylic acid (CID 141379177) is 4-[[4-(5-ethynyl-1-oxo-2H-isoquinolin-3-yl)phenyl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-(5-ethynyl-1-oxo-2H-isoquinolin-3-yl)phenyl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[4-(5-ethynyl-1-oxo-2H-isoquinolin-3-yl)phenyl]methyl]piperazine-1-carboxylic acid is C#Cc1cccc2c(=O)[nH]c(-c3ccc(CN4CCN(C(=O)O)CC4)cc3)cc12.
What is the InChIKey of 4-[[4-(5-ethynyl-1-oxo-2H-isoquinolin-3-yl)phenyl]methyl]piperazine-1-carboxylic acid?
The InChIKey is NPGZTXZCOYXTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-2-17-4-3-5-19-20(17)14-21(24-22(19)27)18-8-6-16(7-9-18)15-25-10-12-26(13-11-25)23(28)29/h1,3-9,14H,10-13,15H2,(H,24,27)(H,28,29).
What are the key properties of 4-[[4-(5-ethynyl-1-oxo-2H-isoquinolin-3-yl)phenyl]methyl]piperazine-1-carboxylic acid?
4-[[4-(5-ethynyl-1-oxo-2H-isoquinolin-3-yl)phenyl]methyl]piperazine-1-carboxylic acid has a molecular weight of 387.44 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-ethynyl-1-oxo-2H-isoquinolin-3-yl)phenyl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 141379177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).