2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

C18H18ClNO3 — CID 138004143

IUPAC2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(C[C@H](O)c1ccc(Cl)cc1)CC2
InChIInChI=1S/C18H18ClNO3/c19-16-5-3-13(4-6-16)17(21)11-20-8-7-12-1-2-14(18(22)23)9-15(12)10-20/h1-6,9,17,21H,7-8,10-11H2,(H,22,23)/t17-/m0/s1
InChIKeyBLGSSAWXYRTAFQ-KRWDZBQOSA-N
MW331.80 g/mol
LogP3.13
Rot. Bonds4

About 2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (PubChem CID 138004143) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is 2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
PubChem CID138004143
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(C[C@H](O)c1ccc(Cl)cc1)CC2
InChIInChI=1S/C18H18ClNO3/c19-16-5-3-13(4-6-16)17(21)11-20-8-7-12-1-2-14(18(22)23)9-15(12)10-20/h1-6,9,17,21H,7-8,10-11H2,(H,22,23)/t17-/m0/s1
InChIKeyBLGSSAWXYRTAFQ-KRWDZBQOSA-N
XLogP3.13
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The IUPAC name of 2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (CID 138004143) is 2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.
What is the SMILES notation for 2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The canonical SMILES for 2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is O=C(O)c1ccc2c(c1)CN(C[C@H](O)c1ccc(Cl)cc1)CC2.
What is the InChIKey of 2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The InChIKey is BLGSSAWXYRTAFQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18ClNO3/c19-16-5-3-13(4-6-16)17(21)11-20-8-7-12-1-2-14(18(22)23)9-15(12)10-20/h1-6,9,17,21H,7-8,10-11H2,(H,22,23)/t17-/m0/s1.
What are the key properties of 2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid has a molecular weight of 331.80 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is sourced from PubChem (CID 138004143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).