(1R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

C28H30N2O7 — CID 90394083

About (1R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

(1R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 90394083) has the molecular formula C28H30N2O7 and a molecular weight of 506.56 g/mol. Its IUPAC name is (1R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
• PubChem CID: 90394083
• Molecular Formula: C28H30N2O7
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.21
• IUPAC Name: (1R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
• SMILES: O=C(O)[C@@H]1CCCCC1C(=O)N1CCc2cc(CO)c(CO)cc2[C@H]1CN1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C28H30N2O7/c31-14-17-11-16-9-10-29(25(33)21-7-3-4-8-22(21)28(36)37)24(23(16)12-18(17)15-32)13-30-26(34)19-5-1-2-6-20(19)27(30)35/h1-2,5-6,11-12,21-22,24,31-32H,3-4,7-10,13-15H2,(H,36,37)/t21?,22-,24-/m1/s1
• InChIKey: HOEBPHVTSZELKB-YUWPFLFCSA-N
• XLogP: 2.28
• TPSA: 135.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?

The IUPAC name of (1R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (CID 90394083) is (1R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for (1R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for (1R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is O=C(O)[C@@H]1CCCCC1C(=O)N1CCc2cc(CO)c(CO)cc2[C@H]1CN1C(=O)c2ccccc2C1=O.

What is the InChIKey of (1R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?

The InChIKey is HOEBPHVTSZELKB-YUWPFLFCSA-N. The full InChI is InChI=1S/C28H30N2O7/c31-14-17-11-16-9-10-29(25(33)21-7-3-4-8-22(21)28(36)37)24(23(16)12-18(17)15-32)13-30-26(34)19-5-1-2-6-20(19)27(30)35/h1-2,5-6,11-12,21-22,24,31-32H,3-4,7-10,13-15H2,(H,36,37)/t21?,22-,24-/m1/s1.

What are the key properties of (1R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?

(1R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 506.56 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90394083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).