(3S)-3-ethyl-2-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C25H28N2O4 — CID 21134026

About (3S)-3-ethyl-2-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

(3S)-3-ethyl-2-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 21134026) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is (3S)-3-ethyl-2-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-3-ethyl-2-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
• PubChem CID: 21134026
• Molecular Formula: C25H28N2O4
• Molecular Weight: 420.51 g/mol
• Exact Mass: 420.20
• IUPAC Name: (3S)-3-ethyl-2-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
• SMILES: CC[C@H]1Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2C(C(=O)O)N1C
• InChI: InChI=1S/C25H28N2O4/c1-4-19-14-18-10-11-20(15-21(18)23(25(28)29)27(19)3)30-13-12-22-16(2)31-24(26-22)17-8-6-5-7-9-17/h5-11,15,19,23H,4,12-14H2,1-3H3,(H,28,29)/t19-,23?/m0/s1
• InChIKey: UPFGWHXKHMTXCW-HSTJUUNISA-N
• XLogP: 4.66
• TPSA: 75.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-2-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?

The IUPAC name of (3S)-3-ethyl-2-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 21134026) is (3S)-3-ethyl-2-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

What is the SMILES notation for (3S)-3-ethyl-2-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?

The canonical SMILES for (3S)-3-ethyl-2-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CC[C@H]1Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2C(C(=O)O)N1C.

What is the InChIKey of (3S)-3-ethyl-2-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?

The InChIKey is UPFGWHXKHMTXCW-HSTJUUNISA-N. The full InChI is InChI=1S/C25H28N2O4/c1-4-19-14-18-10-11-20(15-21(18)23(25(28)29)27(19)3)30-13-12-22-16(2)31-24(26-22)17-8-6-5-7-9-17/h5-11,15,19,23H,4,12-14H2,1-3H3,(H,28,29)/t19-,23?/m0/s1.

What are the key properties of (3S)-3-ethyl-2-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?

(3S)-3-ethyl-2-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 420.51 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-ethyl-2-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 21134026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).