2-[4-chloro-2-[2-[2-[(5,6-dimethoxy-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

C26H25ClN2O7 — CID 118387506

IUPAC2-[4-chloro-2-[2-[2-[(5,6-dimethoxy-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESCOc1cc(OCC(=O)N2CCc3ccccc3C2c2cc(Cl)ccc2OCC(=O)O)cnc1OC
InChIInChI=1S/C26H25ClN2O7/c1-33-22-12-18(13-28-26(22)34-2)35-14-23(30)29-10-9-16-5-3-4-6-19(16)25(29)20-11-17(27)7-8-21(20)36-15-24(31)32/h3-8,11-13,25H,9-10,14-15H2,1-2H3,(H,31,32)
InChIKeyRBXNZQBCULNGCG-UHFFFAOYSA-N
MW512.95 g/mol
LogP3.77
Rot. Bonds9

About 2-[4-chloro-2-[2-[2-[(5,6-dimethoxy-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

2-[4-chloro-2-[2-[2-[(5,6-dimethoxy-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 118387506) has the molecular formula C26H25ClN2O7 and a molecular weight of 512.95 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-[2-[(5,6-dimethoxy-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-[2-[(5,6-dimethoxy-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
PubChem CID118387506
Molecular FormulaC26H25ClN2O7
Molecular Weight512.95 g/mol
Exact Mass512.14
IUPAC Name2-[4-chloro-2-[2-[2-[(5,6-dimethoxy-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESCOc1cc(OCC(=O)N2CCc3ccccc3C2c2cc(Cl)ccc2OCC(=O)O)cnc1OC
InChIInChI=1S/C26H25ClN2O7/c1-33-22-12-18(13-28-26(22)34-2)35-14-23(30)29-10-9-16-5-3-4-6-19(16)25(29)20-11-17(27)7-8-21(20)36-15-24(31)32/h3-8,11-13,25H,9-10,14-15H2,1-2H3,(H,31,32)
InChIKeyRBXNZQBCULNGCG-UHFFFAOYSA-N
XLogP3.77
TPSA107.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.95
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[2-[2-[(5,6-dimethoxy-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-[2-[(5,6-dimethoxy-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 118387506) is 2-[4-chloro-2-[2-[2-[(5,6-dimethoxy-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-[2-[(5,6-dimethoxy-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-[2-[(5,6-dimethoxy-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is COc1cc(OCC(=O)N2CCc3ccccc3C2c2cc(Cl)ccc2OCC(=O)O)cnc1OC.
What is the InChIKey of 2-[4-chloro-2-[2-[2-[(5,6-dimethoxy-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The InChIKey is RBXNZQBCULNGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O7/c1-33-22-12-18(13-28-26(22)34-2)35-14-23(30)29-10-9-16-5-3-4-6-19(16)25(29)20-11-17(27)7-8-21(20)36-15-24(31)32/h3-8,11-13,25H,9-10,14-15H2,1-2H3,(H,31,32).
What are the key properties of 2-[4-chloro-2-[2-[2-[(5,6-dimethoxy-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
2-[4-chloro-2-[2-[2-[(5,6-dimethoxy-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 512.95 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[2-[2-[(5,6-dimethoxy-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 118387506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).