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

C19H17Cl2NO3 — CID 44591689

IUPAC(3R,4R)-3-(3,4-dichlorophenyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H17Cl2NO3/c1-2-9-22-17(11-7-8-14(20)15(21)10-11)16(19(24)25)12-5-3-4-6-13(12)18(22)23/h3-8,10,16-17H,2,9H2,1H3,(H,24,25)/t16-,17+/m1/s1
InChIKeyZRMZQPOTHINNRQ-SJORKVTESA-N
MW378.26 g/mol
LogP4.77
Rot. Bonds4

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

(3R,4R)-3-(3,4-dichlorophenyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 44591689) has the molecular formula C19H17Cl2NO3 and a molecular weight of 378.26 g/mol. Its IUPAC name is (3R,4R)-3-(3,4-dichlorophenyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-(3,4-dichlorophenyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID44591689
Molecular FormulaC19H17Cl2NO3
Molecular Weight378.26 g/mol
Exact Mass377.06
IUPAC Name(3R,4R)-3-(3,4-dichlorophenyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H17Cl2NO3/c1-2-9-22-17(11-7-8-14(20)15(21)10-11)16(19(24)25)12-5-3-4-6-13(12)18(22)23/h3-8,10,16-17H,2,9H2,1H3,(H,24,25)/t16-,17+/m1/s1
InChIKeyZRMZQPOTHINNRQ-SJORKVTESA-N
XLogP4.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R,4R)-3-(3,4-dichlorophenyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

[4-chloro-2-({(3S)-4-[(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl}methyl)phenyl]acetic acid
CID 16678601
3-(3-Fluorophenyl)-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 3241583
(3R,4R)-3-(3-chlorophenyl)-1-oxo-2-propyl-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 44591690
(3R,4R)-3-(3,4-dichlorophenyl)-2-((S)-2-methylbutyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 44591692
(3R,4R)-3-(3,4-dichlorophenyl)-2-(2-ethylbutyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 44591693
3-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]propanoic acid
CID 60154123
3-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]propanoic acid
CID 60154124
2-(4-Chloro-benzyl)-3-(4-chloro-phenyl)-1-oxo-1,2,3,4-tetrahydro-isoquinoline-4-carboxylic acid
CID 11669067
(3S,4S)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 24813118
(trans-2-(4-Chlorobenzyl)-3-(4-chlorophenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4 carboxylic acid)
CID 44587338
3-(3-Chlorophenyl)-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 4179672
3-(4-Ethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 4179676

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(3,4-dichlorophenyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3R,4R)-3-(3,4-dichlorophenyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid (CID 44591689) is (3R,4R)-3-(3,4-dichlorophenyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-(3,4-dichlorophenyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3R,4R)-3-(3,4-dichlorophenyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid is CCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3R,4R)-3-(3,4-dichlorophenyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is ZRMZQPOTHINNRQ-SJORKVTESA-N. The full InChI is InChI=1S/C19H17Cl2NO3/c1-2-9-22-17(11-7-8-14(20)15(21)10-11)16(19(24)25)12-5-3-4-6-13(12)18(22)23/h3-8,10,16-17H,2,9H2,1H3,(H,24,25)/t16-,17+/m1/s1.
What are the key properties of (3R,4R)-3-(3,4-dichlorophenyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid?
(3R,4R)-3-(3,4-dichlorophenyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 378.26 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(3,4-dichlorophenyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 44591689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).