(3R,4R)-3-[4-(4-methylcyclohexyl)oxyphenyl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid

C26H31NO4 — CID 44591612

IUPAC(3R,4R)-3-[4-(4-methylcyclohexyl)oxyphenyl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc(OC2CCC(C)CC2)cc1
InChIInChI=1S/C26H31NO4/c1-3-16-27-24(23(26(29)30)21-6-4-5-7-22(21)25(27)28)18-10-14-20(15-11-18)31-19-12-8-17(2)9-13-19/h4-7,10-11,14-15,17,19,23-24H,3,8-9,12-13,16H2,1-2H3,(H,29,30)/t17?,19?,23-,24+/m1/s1
InChIKeyJSOWDDQPXGRIEY-VVTZXXOESA-N
MW421.54 g/mol
LogP5.42
Rot. Bonds6

About (3R,4R)-3-[4-(4-methylcyclohexyl)oxyphenyl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid

(3R,4R)-3-[4-(4-methylcyclohexyl)oxyphenyl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 44591612) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is (3R,4R)-3-[4-(4-methylcyclohexyl)oxyphenyl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-[4-(4-methylcyclohexyl)oxyphenyl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID44591612
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name(3R,4R)-3-[4-(4-methylcyclohexyl)oxyphenyl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc(OC2CCC(C)CC2)cc1
InChIInChI=1S/C26H31NO4/c1-3-16-27-24(23(26(29)30)21-6-4-5-7-22(21)25(27)28)18-10-14-20(15-11-18)31-19-12-8-17(2)9-13-19/h4-7,10-11,14-15,17,19,23-24H,3,8-9,12-13,16H2,1-2H3,(H,29,30)/t17?,19?,23-,24+/m1/s1
InChIKeyJSOWDDQPXGRIEY-VVTZXXOESA-N
XLogP5.42
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[4-(4-methylcyclohexyl)oxyphenyl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3R,4R)-3-[4-(4-methylcyclohexyl)oxyphenyl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid (CID 44591612) is (3R,4R)-3-[4-(4-methylcyclohexyl)oxyphenyl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-[4-(4-methylcyclohexyl)oxyphenyl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3R,4R)-3-[4-(4-methylcyclohexyl)oxyphenyl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid is CCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc(OC2CCC(C)CC2)cc1.
What is the InChIKey of (3R,4R)-3-[4-(4-methylcyclohexyl)oxyphenyl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is JSOWDDQPXGRIEY-VVTZXXOESA-N. The full InChI is InChI=1S/C26H31NO4/c1-3-16-27-24(23(26(29)30)21-6-4-5-7-22(21)25(27)28)18-10-14-20(15-11-18)31-19-12-8-17(2)9-13-19/h4-7,10-11,14-15,17,19,23-24H,3,8-9,12-13,16H2,1-2H3,(H,29,30)/t17?,19?,23-,24+/m1/s1.
What are the key properties of (3R,4R)-3-[4-(4-methylcyclohexyl)oxyphenyl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid?
(3R,4R)-3-[4-(4-methylcyclohexyl)oxyphenyl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 421.54 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[4-(4-methylcyclohexyl)oxyphenyl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 44591612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).