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

C28H34ClF2N5O5 — CID 150507646

IUPACcis-(1S,2R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-ethyltriazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESCCn1nnc(COc2ccc(Cl)c3c2[C@@H](CN2CCCC2=O)N(C(=O)[C@@H]2CCCC[C@@H]2C(=O)O)CC3)c1C(F)F
InChIInChI=1S/C28H34ClF2N5O5/c1-2-36-25(26(30)31)20(32-33-36)15-41-22-10-9-19(29)18-11-13-35(21(24(18)22)14-34-12-5-8-23(34)37)27(38)16-6-3-4-7-17(16)28(39)40/h9-10,16-17,21,26H,2-8,11-15H2,1H3,(H,39,40)/t16-,17+,21-/m1/s1
InChIKeyHZDYBILQDXEILN-LLGFUMIMSA-N
MW594.06 g/mol
LogP4.41
Rot. Bonds9

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

cis-(1S,2R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-ethyltriazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 150507646) has the molecular formula C28H34ClF2N5O5 and a molecular weight of 594.06 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-ethyltriazol-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)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-ethyltriazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID150507646
Molecular FormulaC28H34ClF2N5O5
Molecular Weight594.06 g/mol
Exact Mass593.22
IUPAC Namecis-(1S,2R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-ethyltriazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESCCn1nnc(COc2ccc(Cl)c3c2[C@@H](CN2CCCC2=O)N(C(=O)[C@@H]2CCCC[C@@H]2C(=O)O)CC3)c1C(F)F
InChIInChI=1S/C28H34ClF2N5O5/c1-2-36-25(26(30)31)20(32-33-36)15-41-22-10-9-19(29)18-11-13-35(21(24(18)22)14-34-12-5-8-23(34)37)27(38)16-6-3-4-7-17(16)28(39)40/h9-10,16-17,21,26H,2-8,11-15H2,1H3,(H,39,40)/t16-,17+,21-/m1/s1
InChIKeyHZDYBILQDXEILN-LLGFUMIMSA-N
XLogP4.41
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.06
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze cis-(1S,2R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-ethyltriazol-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)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-ethyltriazol-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)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-ethyltriazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (CID 150507646) is cis-(1S,2R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-ethyltriazol-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)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-ethyltriazol-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)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-ethyltriazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is CCn1nnc(COc2ccc(Cl)c3c2[C@@H](CN2CCCC2=O)N(C(=O)[C@@H]2CCCC[C@@H]2C(=O)O)CC3)c1C(F)F.
What is the InChIKey of cis-(1S,2R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-ethyltriazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is HZDYBILQDXEILN-LLGFUMIMSA-N. The full InChI is InChI=1S/C28H34ClF2N5O5/c1-2-36-25(26(30)31)20(32-33-36)15-41-22-10-9-19(29)18-11-13-35(21(24(18)22)14-34-12-5-8-23(34)37)27(38)16-6-3-4-7-17(16)28(39)40/h9-10,16-17,21,26H,2-8,11-15H2,1H3,(H,39,40)/t16-,17+,21-/m1/s1.
What are the key properties of cis-(1S,2R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-ethyltriazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-ethyltriazol-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 594.06 g/mol, XLogP of 4.41, 9 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)-5-chloro-8-[[5-(difluoromethyl)-1-ethyltriazol-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 150507646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).