cis-(1S,2R)-2-[(1S)-8-[(1-methylbenzotriazol-5-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

C34H35N5O5 — CID 150451396

IUPACcis-(1S,2R)-2-[(1S)-8-[(1-methylbenzotriazol-5-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESCn1nnc2cc(COc3cccc4c3[C@@H](CN3Cc5ccccc5C3=O)N(C(=O)[C@@H]3CCCC[C@@H]3C(=O)O)CC4)ccc21
InChIInChI=1S/C34H35N5O5/c1-37-28-14-13-21(17-27(28)35-36-37)20-44-30-12-6-8-22-15-16-39(33(41)25-10-4-5-11-26(25)34(42)43)29(31(22)30)19-38-18-23-7-2-3-9-24(23)32(38)40/h2-3,6-9,12-14,17,25-26,29H,4-5,10-11,15-16,18-20H2,1H3,(H,42,43)/t25-,26+,29-/m1/s1
InChIKeyHNWKUNBMRQLDIL-UWPQIUOOSA-N
MW593.68 g/mol
LogP4.52
Rot. Bonds7

About cis-(1S,2R)-2-[(1S)-8-[(1-methylbenzotriazol-5-yl)methoxy]-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-[(1-methylbenzotriazol-5-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 150451396) has the molecular formula C34H35N5O5 and a molecular weight of 593.68 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(1S)-8-[(1-methylbenzotriazol-5-yl)methoxy]-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-[(1-methylbenzotriazol-5-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID150451396
Molecular FormulaC34H35N5O5
Molecular Weight593.68 g/mol
Exact Mass593.26
IUPAC Namecis-(1S,2R)-2-[(1S)-8-[(1-methylbenzotriazol-5-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESCn1nnc2cc(COc3cccc4c3[C@@H](CN3Cc5ccccc5C3=O)N(C(=O)[C@@H]3CCCC[C@@H]3C(=O)O)CC4)ccc21
InChIInChI=1S/C34H35N5O5/c1-37-28-14-13-21(17-27(28)35-36-37)20-44-30-12-6-8-22-15-16-39(33(41)25-10-4-5-11-26(25)34(42)43)29(31(22)30)19-38-18-23-7-2-3-9-24(23)32(38)40/h2-3,6-9,12-14,17,25-26,29H,4-5,10-11,15-16,18-20H2,1H3,(H,42,43)/t25-,26+,29-/m1/s1
InChIKeyHNWKUNBMRQLDIL-UWPQIUOOSA-N
XLogP4.52
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.68
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze cis-(1S,2R)-2-[(1S)-8-[(1-methylbenzotriazol-5-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-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 cis-(1S,2R)-2-[(1S)-8-[(1-methylbenzotriazol-5-yl)methoxy]-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-[(1-methylbenzotriazol-5-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (CID 150451396) is cis-(1S,2R)-2-[(1S)-8-[(1-methylbenzotriazol-5-yl)methoxy]-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-[(1-methylbenzotriazol-5-yl)methoxy]-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-[(1-methylbenzotriazol-5-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is Cn1nnc2cc(COc3cccc4c3[C@@H](CN3Cc5ccccc5C3=O)N(C(=O)[C@@H]3CCCC[C@@H]3C(=O)O)CC4)ccc21.
What is the InChIKey of cis-(1S,2R)-2-[(1S)-8-[(1-methylbenzotriazol-5-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is HNWKUNBMRQLDIL-UWPQIUOOSA-N. The full InChI is InChI=1S/C34H35N5O5/c1-37-28-14-13-21(17-27(28)35-36-37)20-44-30-12-6-8-22-15-16-39(33(41)25-10-4-5-11-26(25)34(42)43)29(31(22)30)19-38-18-23-7-2-3-9-24(23)32(38)40/h2-3,6-9,12-14,17,25-26,29H,4-5,10-11,15-16,18-20H2,1H3,(H,42,43)/t25-,26+,29-/m1/s1.
What are the key properties of cis-(1S,2R)-2-[(1S)-8-[(1-methylbenzotriazol-5-yl)methoxy]-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-[(1-methylbenzotriazol-5-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 593.68 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(1S)-8-[(1-methylbenzotriazol-5-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 150451396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).