(3S)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]-3-pyridin-3-ylpropanoic acid

C23H27N5O4 — CID 10789118

IUPAC(3S)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)C[C@H](NC(=O)CN1CCc2ccc(N3CCNCC3)cc2C1=O)c1cccnc1
InChIInChI=1S/C23H27N5O4/c29-21(26-20(13-22(30)31)17-2-1-6-25-14-17)15-28-9-5-16-3-4-18(12-19(16)23(28)32)27-10-7-24-8-11-27/h1-4,6,12,14,20,24H,5,7-11,13,15H2,(H,26,29)(H,30,31)/t20-/m0/s1
InChIKeySUTFGPKMGSBIER-FQEVSTJZSA-N
MW437.50 g/mol
LogP0.82
Rot. Bonds7

About (3S)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]-3-pyridin-3-ylpropanoic acid

(3S)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 10789118) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is (3S)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]-3-pyridin-3-ylpropanoic acid
PubChem CID10789118
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Name(3S)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)C[C@H](NC(=O)CN1CCc2ccc(N3CCNCC3)cc2C1=O)c1cccnc1
InChIInChI=1S/C23H27N5O4/c29-21(26-20(13-22(30)31)17-2-1-6-25-14-17)15-28-9-5-16-3-4-18(12-19(16)23(28)32)27-10-7-24-8-11-27/h1-4,6,12,14,20,24H,5,7-11,13,15H2,(H,26,29)(H,30,31)/t20-/m0/s1
InChIKeySUTFGPKMGSBIER-FQEVSTJZSA-N
XLogP0.82
TPSA114.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of (3S)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]-3-pyridin-3-ylpropanoic acid (CID 10789118) is (3S)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for (3S)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for (3S)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]-3-pyridin-3-ylpropanoic acid is O=C(O)C[C@H](NC(=O)CN1CCc2ccc(N3CCNCC3)cc2C1=O)c1cccnc1.
What is the InChIKey of (3S)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is SUTFGPKMGSBIER-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27N5O4/c29-21(26-20(13-22(30)31)17-2-1-6-25-14-17)15-28-9-5-16-3-4-18(12-19(16)23(28)32)27-10-7-24-8-11-27/h1-4,6,12,14,20,24H,5,7-11,13,15H2,(H,26,29)(H,30,31)/t20-/m0/s1.
What are the key properties of (3S)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]-3-pyridin-3-ylpropanoic acid?
(3S)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 437.50 g/mol, XLogP of 0.82, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 10789118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).