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

C28H34F3N5O5 — CID 150802381

IUPACcis-(1S,2R)-1-methyl-2-[(1S)-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESCn1nnc(COc2cccc3c2[C@@H](CN2CCCC2=O)N(C(=O)[C@@H]2CCCC[C@]2(C)C(=O)O)CC3)c1C(F)(F)F
InChIInChI=1S/C28H34F3N5O5/c1-27(26(39)40)12-4-3-8-18(27)25(38)36-14-11-17-7-5-9-21(23(17)20(36)15-35-13-6-10-22(35)37)41-16-19-24(28(29,30)31)34(2)33-32-19/h5,7,9,18,20H,3-4,6,8,10-16H2,1-2H3,(H,39,40)/t18-,20+,27-/m0/s1
InChIKeyKGDHTKFLKJADAV-SRLOGKKOSA-N
MW577.60 g/mol
LogP3.74
Rot. Bonds7

About cis-(1S,2R)-1-methyl-2-[(1S)-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-1-methyl-2-[(1S)-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 150802381) has the molecular formula C28H34F3N5O5 and a molecular weight of 577.60 g/mol. Its IUPAC name is cis-(1S,2R)-1-methyl-2-[(1S)-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-1-methyl-2-[(1S)-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID150802381
Molecular FormulaC28H34F3N5O5
Molecular Weight577.60 g/mol
Exact Mass577.25
IUPAC Namecis-(1S,2R)-1-methyl-2-[(1S)-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESCn1nnc(COc2cccc3c2[C@@H](CN2CCCC2=O)N(C(=O)[C@@H]2CCCC[C@]2(C)C(=O)O)CC3)c1C(F)(F)F
InChIInChI=1S/C28H34F3N5O5/c1-27(26(39)40)12-4-3-8-18(27)25(38)36-14-11-17-7-5-9-21(23(17)20(36)15-35-13-6-10-22(35)37)41-16-19-24(28(29,30)31)34(2)33-32-19/h5,7,9,18,20H,3-4,6,8,10-16H2,1-2H3,(H,39,40)/t18-,20+,27-/m0/s1
InChIKeyKGDHTKFLKJADAV-SRLOGKKOSA-N
XLogP3.74
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.60
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze cis-(1S,2R)-1-methyl-2-[(1S)-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-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)-1-methyl-2-[(1S)-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-1-methyl-2-[(1S)-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (CID 150802381) is cis-(1S,2R)-1-methyl-2-[(1S)-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-1-methyl-2-[(1S)-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-1-methyl-2-[(1S)-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is Cn1nnc(COc2cccc3c2[C@@H](CN2CCCC2=O)N(C(=O)[C@@H]2CCCC[C@]2(C)C(=O)O)CC3)c1C(F)(F)F.
What is the InChIKey of cis-(1S,2R)-1-methyl-2-[(1S)-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is KGDHTKFLKJADAV-SRLOGKKOSA-N. The full InChI is InChI=1S/C28H34F3N5O5/c1-27(26(39)40)12-4-3-8-18(27)25(38)36-14-11-17-7-5-9-21(23(17)20(36)15-35-13-6-10-22(35)37)41-16-19-24(28(29,30)31)34(2)33-32-19/h5,7,9,18,20H,3-4,6,8,10-16H2,1-2H3,(H,39,40)/t18-,20+,27-/m0/s1.
What are the key properties of cis-(1S,2R)-1-methyl-2-[(1S)-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-1-methyl-2-[(1S)-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 577.60 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-1-methyl-2-[(1S)-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 150802381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).