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]-1-methylcyclohexane-1-carboxylic acid

C29H36ClF2N5O5 — CID 150574088

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]-1-methylcyclohexane-1-carboxylic acid
SMILESCCn1nnc(COc2ccc(Cl)c3c2[C@@H](CN2CCCC2=O)N(C(=O)[C@@H]2CCCC[C@]2(C)C(=O)O)CC3)c1C(F)F
InChIInChI=1S/C29H36ClF2N5O5/c1-3-37-25(26(31)32)20(33-34-37)16-42-22-10-9-19(30)17-11-14-36(21(24(17)22)15-35-13-6-8-23(35)38)27(39)18-7-4-5-12-29(18,2)28(40)41/h9-10,18,21,26H,3-8,11-16H2,1-2H3,(H,40,41)/t18-,21+,29-/m0/s1
InChIKeyIMLAMXUPGUYEQE-KSPBWIRNSA-N
MW608.09 g/mol
LogP4.80
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]-1-methylcyclohexane-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]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 150574088) has the molecular formula C29H36ClF2N5O5 and a molecular weight of 608.09 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]-1-methylcyclohexane-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]-1-methylcyclohexane-1-carboxylic acid
PubChem CID150574088
Molecular FormulaC29H36ClF2N5O5
Molecular Weight608.09 g/mol
Exact Mass607.24
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]-1-methylcyclohexane-1-carboxylic acid
SMILESCCn1nnc(COc2ccc(Cl)c3c2[C@@H](CN2CCCC2=O)N(C(=O)[C@@H]2CCCC[C@]2(C)C(=O)O)CC3)c1C(F)F
InChIInChI=1S/C29H36ClF2N5O5/c1-3-37-25(26(31)32)20(33-34-37)16-42-22-10-9-19(30)17-11-14-36(21(24(17)22)15-35-13-6-8-23(35)38)27(39)18-7-4-5-12-29(18,2)28(40)41/h9-10,18,21,26H,3-8,11-16H2,1-2H3,(H,40,41)/t18-,21+,29-/m0/s1
InChIKeyIMLAMXUPGUYEQE-KSPBWIRNSA-N
XLogP4.80
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.09
LogP ≤ 54.80
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]-1-methylcyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-1-methylcyclohexane-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]-1-methylcyclohexane-1-carboxylic acid (CID 150574088) 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]-1-methylcyclohexane-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]-1-methylcyclohexane-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]-1-methylcyclohexane-1-carboxylic acid is CCn1nnc(COc2ccc(Cl)c3c2[C@@H](CN2CCCC2=O)N(C(=O)[C@@H]2CCCC[C@]2(C)C(=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]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is IMLAMXUPGUYEQE-KSPBWIRNSA-N. The full InChI is InChI=1S/C29H36ClF2N5O5/c1-3-37-25(26(31)32)20(33-34-37)16-42-22-10-9-19(30)17-11-14-36(21(24(17)22)15-35-13-6-8-23(35)38)27(39)18-7-4-5-12-29(18,2)28(40)41/h9-10,18,21,26H,3-8,11-16H2,1-2H3,(H,40,41)/t18-,21+,29-/m0/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]-1-methylcyclohexane-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]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 608.09 g/mol, XLogP of 4.80, 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]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 150574088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).