3-[3-oxo-5-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)-1H-isoindol-2-yl]butanoic acid;hydrochloride

C22H24ClN3O4 — CID 56666920

IUPAC3-[3-oxo-5-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)-1H-isoindol-2-yl]butanoic acid;hydrochloride
SMILESCC(CC(=O)O)N1Cc2ccc(NC(=O)c3ccc4c(c3)CNCC4)cc2C1=O.Cl
InChIInChI=1S/C22H23N3O4.ClH/c1-13(8-20(26)27)25-12-16-4-5-18(10-19(16)22(25)29)24-21(28)15-3-2-14-6-7-23-11-17(14)9-15;/h2-5,9-10,13,23H,6-8,11-12H2,1H3,(H,24,28)(H,26,27);1H
InChIKeyPLPQUBBLGBDIKT-UHFFFAOYSA-N
MW429.90 g/mol
LogP2.83
Rot. Bonds5

About 3-[3-oxo-5-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)-1H-isoindol-2-yl]butanoic acid;hydrochloride

3-[3-oxo-5-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)-1H-isoindol-2-yl]butanoic acid;hydrochloride (PubChem CID 56666920) has the molecular formula C22H24ClN3O4 and a molecular weight of 429.90 g/mol. Its IUPAC name is 3-[3-oxo-5-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)-1H-isoindol-2-yl]butanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[3-oxo-5-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)-1H-isoindol-2-yl]butanoic acid;hydrochloride
PubChem CID56666920
Molecular FormulaC22H24ClN3O4
Molecular Weight429.90 g/mol
Exact Mass429.15
IUPAC Name3-[3-oxo-5-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)-1H-isoindol-2-yl]butanoic acid;hydrochloride
SMILESCC(CC(=O)O)N1Cc2ccc(NC(=O)c3ccc4c(c3)CNCC4)cc2C1=O.Cl
InChIInChI=1S/C22H23N3O4.ClH/c1-13(8-20(26)27)25-12-16-4-5-18(10-19(16)22(25)29)24-21(28)15-3-2-14-6-7-23-11-17(14)9-15;/h2-5,9-10,13,23H,6-8,11-12H2,1H3,(H,24,28)(H,26,27);1H
InChIKeyPLPQUBBLGBDIKT-UHFFFAOYSA-N
XLogP2.83
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-5-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)-1H-isoindol-2-yl]butanoic acid;hydrochloride?
The IUPAC name of 3-[3-oxo-5-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)-1H-isoindol-2-yl]butanoic acid;hydrochloride (CID 56666920) is 3-[3-oxo-5-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)-1H-isoindol-2-yl]butanoic acid;hydrochloride.
What is the SMILES notation for 3-[3-oxo-5-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)-1H-isoindol-2-yl]butanoic acid;hydrochloride?
The canonical SMILES for 3-[3-oxo-5-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)-1H-isoindol-2-yl]butanoic acid;hydrochloride is CC(CC(=O)O)N1Cc2ccc(NC(=O)c3ccc4c(c3)CNCC4)cc2C1=O.Cl.
What is the InChIKey of 3-[3-oxo-5-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)-1H-isoindol-2-yl]butanoic acid;hydrochloride?
The InChIKey is PLPQUBBLGBDIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4.ClH/c1-13(8-20(26)27)25-12-16-4-5-18(10-19(16)22(25)29)24-21(28)15-3-2-14-6-7-23-11-17(14)9-15;/h2-5,9-10,13,23H,6-8,11-12H2,1H3,(H,24,28)(H,26,27);1H.
What are the key properties of 3-[3-oxo-5-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)-1H-isoindol-2-yl]butanoic acid;hydrochloride?
3-[3-oxo-5-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)-1H-isoindol-2-yl]butanoic acid;hydrochloride has a molecular weight of 429.90 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-5-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)-1H-isoindol-2-yl]butanoic acid;hydrochloride is sourced from PubChem (CID 56666920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).