(3R,4R)-3-(3-chlorophenyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid

C19H18ClNO3 — CID 44591690

IUPAC(3R,4R)-3-(3-chlorophenyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C19H18ClNO3/c1-2-10-21-17(12-6-5-7-13(20)11-12)16(19(23)24)14-8-3-4-9-15(14)18(21)22/h3-9,11,16-17H,2,10H2,1H3,(H,23,24)/t16-,17+/m1/s1
InChIKeySBJUUKQEPULACO-SJORKVTESA-N
MW343.81 g/mol
LogP4.12
Rot. Bonds4

About (3R,4R)-3-(3-chlorophenyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid

(3R,4R)-3-(3-chlorophenyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 44591690) has the molecular formula C19H18ClNO3 and a molecular weight of 343.81 g/mol. Its IUPAC name is (3R,4R)-3-(3-chlorophenyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-(3-chlorophenyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID44591690
Molecular FormulaC19H18ClNO3
Molecular Weight343.81 g/mol
Exact Mass343.10
IUPAC Name(3R,4R)-3-(3-chlorophenyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C19H18ClNO3/c1-2-10-21-17(12-6-5-7-13(20)11-12)16(19(23)24)14-8-3-4-9-15(14)18(21)22/h3-9,11,16-17H,2,10H2,1H3,(H,23,24)/t16-,17+/m1/s1
InChIKeySBJUUKQEPULACO-SJORKVTESA-N
XLogP4.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(3-chlorophenyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3R,4R)-3-(3-chlorophenyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid (CID 44591690) is (3R,4R)-3-(3-chlorophenyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-(3-chlorophenyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3R,4R)-3-(3-chlorophenyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid is CCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of (3R,4R)-3-(3-chlorophenyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is SBJUUKQEPULACO-SJORKVTESA-N. The full InChI is InChI=1S/C19H18ClNO3/c1-2-10-21-17(12-6-5-7-13(20)11-12)16(19(23)24)14-8-3-4-9-15(14)18(21)22/h3-9,11,16-17H,2,10H2,1H3,(H,23,24)/t16-,17+/m1/s1.
What are the key properties of (3R,4R)-3-(3-chlorophenyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid?
(3R,4R)-3-(3-chlorophenyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 343.81 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(3-chlorophenyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 44591690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).