2-[3,5-dichloro-4-[4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]phenoxy]phenyl]acetic acid

C24H20Cl2N2O4 — CID 10183738

IUPAC2-[3,5-dichloro-4-[4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]phenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Cl)c(Oc2ccc(NC(=O)[C@@H]3Cc4ccccc4CN3)cc2)c(Cl)c1
InChIInChI=1S/C24H20Cl2N2O4/c25-19-9-14(11-22(29)30)10-20(26)23(19)32-18-7-5-17(6-8-18)28-24(31)21-12-15-3-1-2-4-16(15)13-27-21/h1-10,21,27H,11-13H2,(H,28,31)(H,29,30)/t21-/m0/s1
InChIKeyHMBBODNSWWFNSU-NRFANRHFSA-N
MW471.34 g/mol
LogP5.07
Rot. Bonds6

About 2-[3,5-dichloro-4-[4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]phenoxy]phenyl]acetic acid

2-[3,5-dichloro-4-[4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]phenoxy]phenyl]acetic acid (PubChem CID 10183738) has the molecular formula C24H20Cl2N2O4 and a molecular weight of 471.34 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]phenoxy]phenyl]acetic acid
PubChem CID10183738
Molecular FormulaC24H20Cl2N2O4
Molecular Weight471.34 g/mol
Exact Mass470.08
IUPAC Name2-[3,5-dichloro-4-[4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]phenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Cl)c(Oc2ccc(NC(=O)[C@@H]3Cc4ccccc4CN3)cc2)c(Cl)c1
InChIInChI=1S/C24H20Cl2N2O4/c25-19-9-14(11-22(29)30)10-20(26)23(19)32-18-7-5-17(6-8-18)28-24(31)21-12-15-3-1-2-4-16(15)13-27-21/h1-10,21,27H,11-13H2,(H,28,31)(H,29,30)/t21-/m0/s1
InChIKeyHMBBODNSWWFNSU-NRFANRHFSA-N
XLogP5.07
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.34
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[3,5-dichloro-4-[4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]phenoxy]phenyl]acetic acid with MolForge

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Related Compounds

N-[4-(2-hydroxyethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119279684
N-(3-chloro-4-ethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119285022
N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 75063801
N-[4-(propanoylamino)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 119296176
N-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24692281
N-[4-(2-hydroxycyclohexyl)oxyphenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 119329352
N-[4-[2-(diethylamino)ethoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 119841210
N-[4-(ethylsulfonylamino)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 119282551
(3S)-N-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 164829714
2-(3,4-dichlorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone
CID 116549674
N-[4-[2-(diethylamino)ethoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride
CID 119841209
(3S)-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 117075909

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dichloro-4-[4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]phenoxy]phenyl]acetic acid (CID 10183738) is 2-[3,5-dichloro-4-[4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]phenoxy]phenyl]acetic acid is O=C(O)Cc1cc(Cl)c(Oc2ccc(NC(=O)[C@@H]3Cc4ccccc4CN3)cc2)c(Cl)c1.
What is the InChIKey of 2-[3,5-dichloro-4-[4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]phenoxy]phenyl]acetic acid?
The InChIKey is HMBBODNSWWFNSU-NRFANRHFSA-N. The full InChI is InChI=1S/C24H20Cl2N2O4/c25-19-9-14(11-22(29)30)10-20(26)23(19)32-18-7-5-17(6-8-18)28-24(31)21-12-15-3-1-2-4-16(15)13-27-21/h1-10,21,27H,11-13H2,(H,28,31)(H,29,30)/t21-/m0/s1.
What are the key properties of 2-[3,5-dichloro-4-[4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]phenoxy]phenyl]acetic acid?
2-[3,5-dichloro-4-[4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]phenoxy]phenyl]acetic acid has a molecular weight of 471.34 g/mol, XLogP of 5.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]phenoxy]phenyl]acetic acid is sourced from PubChem (CID 10183738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).