(2S,3R)-1-[6-[2-[[8-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-methylpyrrolidine-3-carboxylic acid

C37H47N3O6 — CID 146351022

IUPAC(2S,3R)-1-[6-[2-[[8-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCCc1cc(COc2c(C)cccc2-c2cccc(N3CC[C@@](C)(C(=O)O)[C@H]3COC)n2)cc2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C37H47N3O6/c1-8-26-19-25(20-27-15-17-39(21-29(26)27)35(43)46-36(3,4)5)22-45-33-24(2)11-9-12-28(33)30-13-10-14-32(38-30)40-18-16-37(6,34(41)42)31(40)23-44-7/h9-14,19-20,31H,8,15-18,21-23H2,1-7H3,(H,41,42)/t31-,37-/m1/s1
InChIKeyWXLJNJLTRLFMOM-PRDAIKMNSA-N
MW629.80 g/mol
LogP6.81
Rot. Bonds9

About (2S,3R)-1-[6-[2-[[8-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-methylpyrrolidine-3-carboxylic acid

(2S,3R)-1-[6-[2-[[8-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 146351022) has the molecular formula C37H47N3O6 and a molecular weight of 629.80 g/mol. Its IUPAC name is (2S,3R)-1-[6-[2-[[8-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-[6-[2-[[8-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID146351022
Molecular FormulaC37H47N3O6
Molecular Weight629.80 g/mol
Exact Mass629.35
IUPAC Name(2S,3R)-1-[6-[2-[[8-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCCc1cc(COc2c(C)cccc2-c2cccc(N3CC[C@@](C)(C(=O)O)[C@H]3COC)n2)cc2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C37H47N3O6/c1-8-26-19-25(20-27-15-17-39(21-29(26)27)35(43)46-36(3,4)5)22-45-33-24(2)11-9-12-28(33)30-13-10-14-32(38-30)40-18-16-37(6,34(41)42)31(40)23-44-7/h9-14,19-20,31H,8,15-18,21-23H2,1-7H3,(H,41,42)/t31-,37-/m1/s1
InChIKeyWXLJNJLTRLFMOM-PRDAIKMNSA-N
XLogP6.81
TPSA101.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.80
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,3R)-1-[6-[2-[[8-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-methylpyrrolidine-3-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 (2S,3R)-1-[6-[2-[[8-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3R)-1-[6-[2-[[8-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-methylpyrrolidine-3-carboxylic acid (CID 146351022) is (2S,3R)-1-[6-[2-[[8-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-[6-[2-[[8-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3R)-1-[6-[2-[[8-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-methylpyrrolidine-3-carboxylic acid is CCc1cc(COc2c(C)cccc2-c2cccc(N3CC[C@@](C)(C(=O)O)[C@H]3COC)n2)cc2c1CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of (2S,3R)-1-[6-[2-[[8-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is WXLJNJLTRLFMOM-PRDAIKMNSA-N. The full InChI is InChI=1S/C37H47N3O6/c1-8-26-19-25(20-27-15-17-39(21-29(26)27)35(43)46-36(3,4)5)22-45-33-24(2)11-9-12-28(33)30-13-10-14-32(38-30)40-18-16-37(6,34(41)42)31(40)23-44-7/h9-14,19-20,31H,8,15-18,21-23H2,1-7H3,(H,41,42)/t31-,37-/m1/s1.
What are the key properties of (2S,3R)-1-[6-[2-[[8-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-methylpyrrolidine-3-carboxylic acid?
(2S,3R)-1-[6-[2-[[8-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 629.80 g/mol, XLogP of 6.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[6-[2-[[8-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 146351022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).