2-[4-chloro-2-[(1S)-2-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

C24H24ClN3O5 — CID 66654575

IUPAC2-[4-chloro-2-[(1S)-2-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESCc1cc(COC(=O)N2CCc3ccccc3[C@H]2c2cc(Cl)ccc2OCC(=O)O)n(C)n1
InChIInChI=1S/C24H24ClN3O5/c1-15-11-18(27(2)26-15)13-33-24(31)28-10-9-16-5-3-4-6-19(16)23(28)20-12-17(25)7-8-21(20)32-14-22(29)30/h3-8,11-12,23H,9-10,13-14H2,1-2H3,(H,29,30)/t23-/m0/s1
InChIKeyBXSOICIMXUVLKC-QHCPKHFHSA-N
MW469.93 g/mol
LogP4.13
Rot. Bonds6

About 2-[4-chloro-2-[(1S)-2-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

2-[4-chloro-2-[(1S)-2-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 66654575) has the molecular formula C24H24ClN3O5 and a molecular weight of 469.93 g/mol. Its IUPAC name is 2-[4-chloro-2-[(1S)-2-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[(1S)-2-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
PubChem CID66654575
Molecular FormulaC24H24ClN3O5
Molecular Weight469.93 g/mol
Exact Mass469.14
IUPAC Name2-[4-chloro-2-[(1S)-2-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESCc1cc(COC(=O)N2CCc3ccccc3[C@H]2c2cc(Cl)ccc2OCC(=O)O)n(C)n1
InChIInChI=1S/C24H24ClN3O5/c1-15-11-18(27(2)26-15)13-33-24(31)28-10-9-16-5-3-4-6-19(16)23(28)20-12-17(25)7-8-21(20)32-14-22(29)30/h3-8,11-12,23H,9-10,13-14H2,1-2H3,(H,29,30)/t23-/m0/s1
InChIKeyBXSOICIMXUVLKC-QHCPKHFHSA-N
XLogP4.13
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(1S)-2-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[(1S)-2-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 66654575) is 2-[4-chloro-2-[(1S)-2-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[(1S)-2-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[(1S)-2-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is Cc1cc(COC(=O)N2CCc3ccccc3[C@H]2c2cc(Cl)ccc2OCC(=O)O)n(C)n1.
What is the InChIKey of 2-[4-chloro-2-[(1S)-2-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The InChIKey is BXSOICIMXUVLKC-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H24ClN3O5/c1-15-11-18(27(2)26-15)13-33-24(31)28-10-9-16-5-3-4-6-19(16)23(28)20-12-17(25)7-8-21(20)32-14-22(29)30/h3-8,11-12,23H,9-10,13-14H2,1-2H3,(H,29,30)/t23-/m0/s1.
What are the key properties of 2-[4-chloro-2-[(1S)-2-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
2-[4-chloro-2-[(1S)-2-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 469.93 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(1S)-2-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 66654575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).