(3R,4R)-3-[2-(4-methylcyclohexyl)oxypyrimidin-5-yl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid

C24H29N3O4 — CID 44591649

IUPAC(3R,4R)-3-[2-(4-methylcyclohexyl)oxypyrimidin-5-yl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1cnc(OC2CCC(C)CC2)nc1
InChIInChI=1S/C24H29N3O4/c1-3-12-27-21(20(23(29)30)18-6-4-5-7-19(18)22(27)28)16-13-25-24(26-14-16)31-17-10-8-15(2)9-11-17/h4-7,13-15,17,20-21H,3,8-12H2,1-2H3,(H,29,30)/t15?,17?,20-,21+/m1/s1
InChIKeyCXWWGVRSDAMMTL-LOPFGIASSA-N
MW423.51 g/mol
LogP4.21
Rot. Bonds6

About (3R,4R)-3-[2-(4-methylcyclohexyl)oxypyrimidin-5-yl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid

(3R,4R)-3-[2-(4-methylcyclohexyl)oxypyrimidin-5-yl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 44591649) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is (3R,4R)-3-[2-(4-methylcyclohexyl)oxypyrimidin-5-yl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-[2-(4-methylcyclohexyl)oxypyrimidin-5-yl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID44591649
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name(3R,4R)-3-[2-(4-methylcyclohexyl)oxypyrimidin-5-yl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1cnc(OC2CCC(C)CC2)nc1
InChIInChI=1S/C24H29N3O4/c1-3-12-27-21(20(23(29)30)18-6-4-5-7-19(18)22(27)28)16-13-25-24(26-14-16)31-17-10-8-15(2)9-11-17/h4-7,13-15,17,20-21H,3,8-12H2,1-2H3,(H,29,30)/t15?,17?,20-,21+/m1/s1
InChIKeyCXWWGVRSDAMMTL-LOPFGIASSA-N
XLogP4.21
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,4R)-3-[2-(4-methylcyclohexyl)oxypyrimidin-5-yl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[2-(4-methylcyclohexyl)oxypyrimidin-5-yl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3R,4R)-3-[2-(4-methylcyclohexyl)oxypyrimidin-5-yl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid (CID 44591649) is (3R,4R)-3-[2-(4-methylcyclohexyl)oxypyrimidin-5-yl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-[2-(4-methylcyclohexyl)oxypyrimidin-5-yl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3R,4R)-3-[2-(4-methylcyclohexyl)oxypyrimidin-5-yl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid is CCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1cnc(OC2CCC(C)CC2)nc1.
What is the InChIKey of (3R,4R)-3-[2-(4-methylcyclohexyl)oxypyrimidin-5-yl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is CXWWGVRSDAMMTL-LOPFGIASSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-3-12-27-21(20(23(29)30)18-6-4-5-7-19(18)22(27)28)16-13-25-24(26-14-16)31-17-10-8-15(2)9-11-17/h4-7,13-15,17,20-21H,3,8-12H2,1-2H3,(H,29,30)/t15?,17?,20-,21+/m1/s1.
What are the key properties of (3R,4R)-3-[2-(4-methylcyclohexyl)oxypyrimidin-5-yl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid?
(3R,4R)-3-[2-(4-methylcyclohexyl)oxypyrimidin-5-yl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 423.51 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[2-(4-methylcyclohexyl)oxypyrimidin-5-yl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 44591649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).