(2R,3R)-1-[6-[2-[[8-ethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-propylpyrrolidine-3-carboxylic acid

C37H47N3O4 — CID 146350846

IUPAC(2R,3R)-1-[6-[2-[[8-ethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1[C@H](C(=O)O)CCN1c1cccc(-c2cccc(C)c2OCc2cc(CC)c3c(c2)CCN(C2CCOCC2)C3)n1
InChIInChI=1S/C37H47N3O4/c1-4-8-34-31(37(41)42)14-18-40(34)35-12-7-11-33(38-35)30-10-6-9-25(3)36(30)44-24-26-21-27(5-2)32-23-39(17-13-28(32)22-26)29-15-19-43-20-16-29/h6-7,9-12,21-22,29,31,34H,4-5,8,13-20,23-24H2,1-3H3,(H,41,42)/t31-,34-/m1/s1
InChIKeyKAJDXBZYISAYIG-QIKUIUABSA-N
MW597.80 g/mol
LogP6.82
Rot. Bonds10

About (2R,3R)-1-[6-[2-[[8-ethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-propylpyrrolidine-3-carboxylic acid

(2R,3R)-1-[6-[2-[[8-ethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-propylpyrrolidine-3-carboxylic acid (PubChem CID 146350846) has the molecular formula C37H47N3O4 and a molecular weight of 597.80 g/mol. Its IUPAC name is (2R,3R)-1-[6-[2-[[8-ethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-[6-[2-[[8-ethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-propylpyrrolidine-3-carboxylic acid
PubChem CID146350846
Molecular FormulaC37H47N3O4
Molecular Weight597.80 g/mol
Exact Mass597.36
IUPAC Name(2R,3R)-1-[6-[2-[[8-ethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1[C@H](C(=O)O)CCN1c1cccc(-c2cccc(C)c2OCc2cc(CC)c3c(c2)CCN(C2CCOCC2)C3)n1
InChIInChI=1S/C37H47N3O4/c1-4-8-34-31(37(41)42)14-18-40(34)35-12-7-11-33(38-35)30-10-6-9-25(3)36(30)44-24-26-21-27(5-2)32-23-39(17-13-28(32)22-26)29-15-19-43-20-16-29/h6-7,9-12,21-22,29,31,34H,4-5,8,13-20,23-24H2,1-3H3,(H,41,42)/t31-,34-/m1/s1
InChIKeyKAJDXBZYISAYIG-QIKUIUABSA-N
XLogP6.82
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.80
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,3R)-1-[6-[2-[[8-ethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-propylpyrrolidine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-(methoxymethyl)-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 146350921
(3R,4S)-3-methoxy-1-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 118681133
(3R,4R)-3-ethoxy-1-[6-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 118681064
2-(methoxymethyl)-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-N-oxopyrrolidine-3-carboxamide
CID 146350899
7-[[2-[6-[(1S,5R)-3,6-diazabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-9-methyl-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 146351060
(2S,3R)-1-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-methylpyrrolidine-3-carboxylic acid
CID 146350920
(3R,4R)-1-[4-[2-[(2-cyclohexyl-8-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid
CID 118687168
5-methoxy-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
CID 73441937
(1R,6S)-3-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
CID 118680855
(3S)-1-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylic acid
CID 145004369
2-[6-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxy-3,4-dihydropyrazole-4-carboxylic acid
CID 139353260
(2S,3R)-2-(methoxymethyl)-1-[6-[5-methyl-2-[2-[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethyl]phenyl]-2-pyridinyl]-N-oxopyrrolidine-3-carboxamide
CID 146350982

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[6-[2-[[8-ethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-[6-[2-[[8-ethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-propylpyrrolidine-3-carboxylic acid (CID 146350846) is (2R,3R)-1-[6-[2-[[8-ethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-[6-[2-[[8-ethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-[6-[2-[[8-ethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-propylpyrrolidine-3-carboxylic acid is CCC[C@@H]1[C@H](C(=O)O)CCN1c1cccc(-c2cccc(C)c2OCc2cc(CC)c3c(c2)CCN(C2CCOCC2)C3)n1.
What is the InChIKey of (2R,3R)-1-[6-[2-[[8-ethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-propylpyrrolidine-3-carboxylic acid?
The InChIKey is KAJDXBZYISAYIG-QIKUIUABSA-N. The full InChI is InChI=1S/C37H47N3O4/c1-4-8-34-31(37(41)42)14-18-40(34)35-12-7-11-33(38-35)30-10-6-9-25(3)36(30)44-24-26-21-27(5-2)32-23-39(17-13-28(32)22-26)29-15-19-43-20-16-29/h6-7,9-12,21-22,29,31,34H,4-5,8,13-20,23-24H2,1-3H3,(H,41,42)/t31-,34-/m1/s1.
What are the key properties of (2R,3R)-1-[6-[2-[[8-ethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-propylpyrrolidine-3-carboxylic acid?
(2R,3R)-1-[6-[2-[[8-ethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-propylpyrrolidine-3-carboxylic acid has a molecular weight of 597.80 g/mol, XLogP of 6.82, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[6-[2-[[8-ethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 146350846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).