cis-(1S,2R)-2-[(1S)-8-[(3S)-1-acetylpyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

C32H35N3O7 — CID 151114290

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

cis-(1S,2R)-2-[(1S)-8-[(3S)-1-acetylpyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 151114290) has the molecular formula C32H35N3O7 and a molecular weight of 573.65 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(1S)-8-[(3S)-1-acetylpyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,2R)-2-[(1S)-8-[(3S)-1-acetylpyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
• PubChem CID: 151114290
• Molecular Formula: C32H35N3O7
• Molecular Weight: 573.65 g/mol
• Exact Mass: 573.25
• IUPAC Name: cis-(1S,2R)-2-[(1S)-8-[(3S)-1-acetylpyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
• SMILES: CC(=O)N1CC[C@H](Oc2cccc3c2[C@@H](CN2C(=O)c4ccccc4C2=O)N(C(=O)[C@@H]2CCCC[C@@H]2C(=O)O)CC3)C1
• InChI: InChI=1S/C32H35N3O7/c1-19(36)33-15-14-21(17-33)42-27-12-6-7-20-13-16-34(29(37)24-10-4-5-11-25(24)32(40)41)26(28(20)27)18-35-30(38)22-8-2-3-9-23(22)31(35)39/h2-3,6-9,12,21,24-26H,4-5,10-11,13-18H2,1H3,(H,40,41)/t21-,24+,25-,26+/m0/s1
• InChIKey: MQVBISRAWIYCDH-XDWXJERXSA-N
• XLogP: 3.30
• TPSA: 124.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.65
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
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 cis-(1S,2R)-2-[(1S)-8-[(3S)-1-acetylpyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?

The IUPAC name of cis-(1S,2R)-2-[(1S)-8-[(3S)-1-acetylpyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (CID 151114290) is cis-(1S,2R)-2-[(1S)-8-[(3S)-1-acetylpyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-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-[(3S)-1-acetylpyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for cis-(1S,2R)-2-[(1S)-8-[(3S)-1-acetylpyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is CC(=O)N1CC[C@H](Oc2cccc3c2[C@@H](CN2C(=O)c4ccccc4C2=O)N(C(=O)[C@@H]2CCCC[C@@H]2C(=O)O)CC3)C1.

What is the InChIKey of cis-(1S,2R)-2-[(1S)-8-[(3S)-1-acetylpyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?

The InChIKey is MQVBISRAWIYCDH-XDWXJERXSA-N. The full InChI is InChI=1S/C32H35N3O7/c1-19(36)33-15-14-21(17-33)42-27-12-6-7-20-13-16-34(29(37)24-10-4-5-11-25(24)32(40)41)26(28(20)27)18-35-30(38)22-8-2-3-9-23(22)31(35)39/h2-3,6-9,12,21,24-26H,4-5,10-11,13-18H2,1H3,(H,40,41)/t21-,24+,25-,26+/m0/s1.

What are the key properties of cis-(1S,2R)-2-[(1S)-8-[(3S)-1-acetylpyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?

cis-(1S,2R)-2-[(1S)-8-[(3S)-1-acetylpyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 573.65 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2R)-2-[(1S)-8-[(3S)-1-acetylpyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 151114290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).