2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[(1-methylbenzimidazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

C35H34N4O6 — CID 175598515

IUPAC2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[(1-methylbenzimidazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESCn1cnc2cc(COc3cccc4c3[C@@H](CN3C(=O)c5ccccc5C3=O)N(C(=O)C3CCCCC3C(=O)O)CC4)ccc21
InChIInChI=1S/C35H34N4O6/c1-37-20-36-27-17-21(13-14-28(27)37)19-45-30-12-6-7-22-15-16-38(32(40)25-10-4-5-11-26(25)35(43)44)29(31(22)30)18-39-33(41)23-8-2-3-9-24(23)34(39)42/h2-3,6-9,12-14,17,20,25-26,29H,4-5,10-11,15-16,18-19H2,1H3,(H,43,44)/t25?,26?,29-/m1/s1
InChIKeyNVHYJYHJFKEUST-YITPRAEKSA-N
MW606.68 g/mol
LogP4.77
Rot. Bonds7

About 2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[(1-methylbenzimidazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[(1-methylbenzimidazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 175598515) has the molecular formula C35H34N4O6 and a molecular weight of 606.68 g/mol. Its IUPAC name is 2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[(1-methylbenzimidazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[(1-methylbenzimidazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID175598515
Molecular FormulaC35H34N4O6
Molecular Weight606.68 g/mol
Exact Mass606.25
IUPAC Name2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[(1-methylbenzimidazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESCn1cnc2cc(COc3cccc4c3[C@@H](CN3C(=O)c5ccccc5C3=O)N(C(=O)C3CCCCC3C(=O)O)CC4)ccc21
InChIInChI=1S/C35H34N4O6/c1-37-20-36-27-17-21(13-14-28(27)37)19-45-30-12-6-7-22-15-16-38(32(40)25-10-4-5-11-26(25)35(43)44)29(31(22)30)18-39-33(41)23-8-2-3-9-24(23)34(39)42/h2-3,6-9,12-14,17,20,25-26,29H,4-5,10-11,15-16,18-19H2,1H3,(H,43,44)/t25?,26?,29-/m1/s1
InChIKeyNVHYJYHJFKEUST-YITPRAEKSA-N
XLogP4.77
TPSA122.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.68
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[(1-methylbenzimidazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[(1-methylbenzimidazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[(1-methylbenzimidazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (CID 175598515) is 2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[(1-methylbenzimidazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[(1-methylbenzimidazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[(1-methylbenzimidazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is Cn1cnc2cc(COc3cccc4c3[C@@H](CN3C(=O)c5ccccc5C3=O)N(C(=O)C3CCCCC3C(=O)O)CC4)ccc21.
What is the InChIKey of 2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[(1-methylbenzimidazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is NVHYJYHJFKEUST-YITPRAEKSA-N. The full InChI is InChI=1S/C35H34N4O6/c1-37-20-36-27-17-21(13-14-28(27)37)19-45-30-12-6-7-22-15-16-38(32(40)25-10-4-5-11-26(25)35(43)44)29(31(22)30)18-39-33(41)23-8-2-3-9-24(23)34(39)42/h2-3,6-9,12-14,17,20,25-26,29H,4-5,10-11,15-16,18-19H2,1H3,(H,43,44)/t25?,26?,29-/m1/s1.
What are the key properties of 2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[(1-methylbenzimidazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[(1-methylbenzimidazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 606.68 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[(1-methylbenzimidazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 175598515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).