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

C21H22ClN3O4 — CID 56666916

IUPAC3-[3-oxo-5-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)-1H-isoindol-2-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCN1Cc2ccc(NC(=O)c3ccc4c(c3)CNCC4)cc2C1=O
InChIInChI=1S/C21H21N3O4.ClH/c25-19(26)6-8-24-12-15-3-4-17(10-18(15)21(24)28)23-20(27)14-2-1-13-5-7-22-11-16(13)9-14;/h1-4,9-10,22H,5-8,11-12H2,(H,23,27)(H,25,26);1H
InChIKeyHUGQZSJOLXZACT-UHFFFAOYSA-N
MW415.88 g/mol
LogP2.44
Rot. Bonds5

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

3-[3-oxo-5-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)-1H-isoindol-2-yl]propanoic acid;hydrochloride (PubChem CID 56666916) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is 3-[3-oxo-5-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)-1H-isoindol-2-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[3-oxo-5-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)-1H-isoindol-2-yl]propanoic acid;hydrochloride
PubChem CID56666916
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC Name3-[3-oxo-5-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)-1H-isoindol-2-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCN1Cc2ccc(NC(=O)c3ccc4c(c3)CNCC4)cc2C1=O
InChIInChI=1S/C21H21N3O4.ClH/c25-19(26)6-8-24-12-15-3-4-17(10-18(15)21(24)28)23-20(27)14-2-1-13-5-7-22-11-16(13)9-14;/h1-4,9-10,22H,5-8,11-12H2,(H,23,27)(H,25,26);1H
InChIKeyHUGQZSJOLXZACT-UHFFFAOYSA-N
XLogP2.44
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 52.44
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]propanoic acid;hydrochloride?
The IUPAC name of 3-[3-oxo-5-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)-1H-isoindol-2-yl]propanoic acid;hydrochloride (CID 56666916) is 3-[3-oxo-5-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)-1H-isoindol-2-yl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[3-oxo-5-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)-1H-isoindol-2-yl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[3-oxo-5-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)-1H-isoindol-2-yl]propanoic acid;hydrochloride is Cl.O=C(O)CCN1Cc2ccc(NC(=O)c3ccc4c(c3)CNCC4)cc2C1=O.
What is the InChIKey of 3-[3-oxo-5-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)-1H-isoindol-2-yl]propanoic acid;hydrochloride?
The InChIKey is HUGQZSJOLXZACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4.ClH/c25-19(26)6-8-24-12-15-3-4-17(10-18(15)21(24)28)23-20(27)14-2-1-13-5-7-22-11-16(13)9-14;/h1-4,9-10,22H,5-8,11-12H2,(H,23,27)(H,25,26);1H.
What are the key properties of 3-[3-oxo-5-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)-1H-isoindol-2-yl]propanoic acid;hydrochloride?
3-[3-oxo-5-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)-1H-isoindol-2-yl]propanoic acid;hydrochloride has a molecular weight of 415.88 g/mol, XLogP of 2.44, 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]propanoic acid;hydrochloride is sourced from PubChem (CID 56666916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).