cis-(1S,2R)-2-[(1S)-8-hydroxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

C26H28N2O5 — CID 175131442

IUPACcis-(1S,2R)-2-[(1S)-8-hydroxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2cccc(O)c2[C@H]1CN1Cc2ccccc2C1=O
InChIInChI=1S/C26H28N2O5/c29-22-11-5-7-16-12-13-28(25(31)19-9-3-4-10-20(19)26(32)33)21(23(16)22)15-27-14-17-6-1-2-8-18(17)24(27)30/h1-2,5-8,11,19-21,29H,3-4,9-10,12-15H2,(H,32,33)/t19-,20+,21-/m1/s1
InChIKeyQCUMEQCTCGNNNO-QHAWAJNXSA-N
MW448.52 g/mol
LogP3.37
Rot. Bonds4

About cis-(1S,2R)-2-[(1S)-8-hydroxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[(1S)-8-hydroxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 175131442) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(1S)-8-hydroxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(1S)-8-hydroxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID175131442
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Namecis-(1S,2R)-2-[(1S)-8-hydroxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2cccc(O)c2[C@H]1CN1Cc2ccccc2C1=O
InChIInChI=1S/C26H28N2O5/c29-22-11-5-7-16-12-13-28(25(31)19-9-3-4-10-20(19)26(32)33)21(23(16)22)15-27-14-17-6-1-2-8-18(17)24(27)30/h1-2,5-8,11,19-21,29H,3-4,9-10,12-15H2,(H,32,33)/t19-,20+,21-/m1/s1
InChIKeyQCUMEQCTCGNNNO-QHAWAJNXSA-N
XLogP3.37
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(1S)-8-hydroxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[(1S)-8-hydroxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (CID 175131442) is cis-(1S,2R)-2-[(1S)-8-hydroxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[(1S)-8-hydroxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[(1S)-8-hydroxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2cccc(O)c2[C@H]1CN1Cc2ccccc2C1=O.
What is the InChIKey of cis-(1S,2R)-2-[(1S)-8-hydroxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is QCUMEQCTCGNNNO-QHAWAJNXSA-N. The full InChI is InChI=1S/C26H28N2O5/c29-22-11-5-7-16-12-13-28(25(31)19-9-3-4-10-20(19)26(32)33)21(23(16)22)15-27-14-17-6-1-2-8-18(17)24(27)30/h1-2,5-8,11,19-21,29H,3-4,9-10,12-15H2,(H,32,33)/t19-,20+,21-/m1/s1.
What are the key properties of cis-(1S,2R)-2-[(1S)-8-hydroxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[(1S)-8-hydroxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 448.52 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(1S)-8-hydroxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 175131442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).