(3R)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]butanoic acid

C19H26N4O4 — CID 10809409

IUPAC(3R)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]butanoic acid
SMILESC[C@H](CC(=O)O)NC(=O)CN1CCc2ccc(N3CCNCC3)cc2C1=O
InChIInChI=1S/C19H26N4O4/c1-13(10-18(25)26)21-17(24)12-23-7-4-14-2-3-15(11-16(14)19(23)27)22-8-5-20-6-9-22/h2-3,11,13,20H,4-10,12H2,1H3,(H,21,24)(H,25,26)/t13-/m1/s1
InChIKeyJCPOBZPHVJZIPS-CYBMUJFWSA-N
MW374.44 g/mol
LogP0.07
Rot. Bonds6

About (3R)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]butanoic acid

(3R)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]butanoic acid (PubChem CID 10809409) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is (3R)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]butanoic acid
PubChem CID10809409
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Name(3R)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]butanoic acid
SMILESC[C@H](CC(=O)O)NC(=O)CN1CCc2ccc(N3CCNCC3)cc2C1=O
InChIInChI=1S/C19H26N4O4/c1-13(10-18(25)26)21-17(24)12-23-7-4-14-2-3-15(11-16(14)19(23)27)22-8-5-20-6-9-22/h2-3,11,13,20H,4-10,12H2,1H3,(H,21,24)(H,25,26)/t13-/m1/s1
InChIKeyJCPOBZPHVJZIPS-CYBMUJFWSA-N
XLogP0.07
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]butanoic acid?
The IUPAC name of (3R)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]butanoic acid (CID 10809409) is (3R)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for (3R)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]butanoic acid?
The canonical SMILES for (3R)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]butanoic acid is C[C@H](CC(=O)O)NC(=O)CN1CCc2ccc(N3CCNCC3)cc2C1=O.
What is the InChIKey of (3R)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]butanoic acid?
The InChIKey is JCPOBZPHVJZIPS-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H26N4O4/c1-13(10-18(25)26)21-17(24)12-23-7-4-14-2-3-15(11-16(14)19(23)27)22-8-5-20-6-9-22/h2-3,11,13,20H,4-10,12H2,1H3,(H,21,24)(H,25,26)/t13-/m1/s1.
What are the key properties of (3R)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]butanoic acid?
(3R)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]butanoic acid has a molecular weight of 374.44 g/mol, XLogP of 0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 10809409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).