(3R,4R)-1-[6-[3-chloro-2-[[2-(1-methoxypentan-3-yl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-ethoxypiperidine-4-carboxylic acid

C36H46ClN3O5 — CID 118687169

IUPAC(3R,4R)-1-[6-[3-chloro-2-[[2-(1-methoxypentan-3-yl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-ethoxypiperidine-4-carboxylic acid
SMILESCCO[C@H]1CN(c2cccc(-c3cccc(Cl)c3OCc3cc(C)c4c(c3)CCN(C(CC)CCOC)C4)n2)CC[C@H]1C(=O)O
InChIInChI=1S/C36H46ClN3O5/c1-5-27(15-18-43-4)39-16-13-26-20-25(19-24(3)30(26)21-39)23-45-35-28(9-7-10-31(35)37)32-11-8-12-34(38-32)40-17-14-29(36(41)42)33(22-40)44-6-2/h7-12,19-20,27,29,33H,5-6,13-18,21-23H2,1-4H3,(H,41,42)/t27?,29-,33+/m1/s1
InChIKeyVZJYTNSLPYMSEE-CMNOXULISA-N
MW636.23 g/mol
LogP6.78
Rot. Bonds13

About (3R,4R)-1-[6-[3-chloro-2-[[2-(1-methoxypentan-3-yl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-ethoxypiperidine-4-carboxylic acid

(3R,4R)-1-[6-[3-chloro-2-[[2-(1-methoxypentan-3-yl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-ethoxypiperidine-4-carboxylic acid (PubChem CID 118687169) has the molecular formula C36H46ClN3O5 and a molecular weight of 636.23 g/mol. Its IUPAC name is (3R,4R)-1-[6-[3-chloro-2-[[2-(1-methoxypentan-3-yl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-ethoxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[6-[3-chloro-2-[[2-(1-methoxypentan-3-yl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-ethoxypiperidine-4-carboxylic acid
PubChem CID118687169
Molecular FormulaC36H46ClN3O5
Molecular Weight636.23 g/mol
Exact Mass635.31
IUPAC Name(3R,4R)-1-[6-[3-chloro-2-[[2-(1-methoxypentan-3-yl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-ethoxypiperidine-4-carboxylic acid
SMILESCCO[C@H]1CN(c2cccc(-c3cccc(Cl)c3OCc3cc(C)c4c(c3)CCN(C(CC)CCOC)C4)n2)CC[C@H]1C(=O)O
InChIInChI=1S/C36H46ClN3O5/c1-5-27(15-18-43-4)39-16-13-26-20-25(19-24(3)30(26)21-39)23-45-35-28(9-7-10-31(35)37)32-11-8-12-34(38-32)40-17-14-29(36(41)42)33(22-40)44-6-2/h7-12,19-20,27,29,33H,5-6,13-18,21-23H2,1-4H3,(H,41,42)/t27?,29-,33+/m1/s1
InChIKeyVZJYTNSLPYMSEE-CMNOXULISA-N
XLogP6.78
TPSA84.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.23
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R,4R)-1-[6-[3-chloro-2-[[2-(1-methoxypentan-3-yl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-ethoxypiperidine-4-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 (3R,4R)-1-[6-[3-chloro-2-[[2-(1-methoxypentan-3-yl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-ethoxypiperidine-4-carboxylic acid?
The IUPAC name of (3R,4R)-1-[6-[3-chloro-2-[[2-(1-methoxypentan-3-yl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-ethoxypiperidine-4-carboxylic acid (CID 118687169) is (3R,4R)-1-[6-[3-chloro-2-[[2-(1-methoxypentan-3-yl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-ethoxypiperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[6-[3-chloro-2-[[2-(1-methoxypentan-3-yl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-ethoxypiperidine-4-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[6-[3-chloro-2-[[2-(1-methoxypentan-3-yl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-ethoxypiperidine-4-carboxylic acid is CCO[C@H]1CN(c2cccc(-c3cccc(Cl)c3OCc3cc(C)c4c(c3)CCN(C(CC)CCOC)C4)n2)CC[C@H]1C(=O)O.
What is the InChIKey of (3R,4R)-1-[6-[3-chloro-2-[[2-(1-methoxypentan-3-yl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-ethoxypiperidine-4-carboxylic acid?
The InChIKey is VZJYTNSLPYMSEE-CMNOXULISA-N. The full InChI is InChI=1S/C36H46ClN3O5/c1-5-27(15-18-43-4)39-16-13-26-20-25(19-24(3)30(26)21-39)23-45-35-28(9-7-10-31(35)37)32-11-8-12-34(38-32)40-17-14-29(36(41)42)33(22-40)44-6-2/h7-12,19-20,27,29,33H,5-6,13-18,21-23H2,1-4H3,(H,41,42)/t27?,29-,33+/m1/s1.
What are the key properties of (3R,4R)-1-[6-[3-chloro-2-[[2-(1-methoxypentan-3-yl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-ethoxypiperidine-4-carboxylic acid?
(3R,4R)-1-[6-[3-chloro-2-[[2-(1-methoxypentan-3-yl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-ethoxypiperidine-4-carboxylic acid has a molecular weight of 636.23 g/mol, XLogP of 6.78, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[6-[3-chloro-2-[[2-(1-methoxypentan-3-yl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-ethoxypiperidine-4-carboxylic acid is sourced from PubChem (CID 118687169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).