(3S)-2-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C19H21N3O3 — CID 125163822

About (3S)-2-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 125163822) has the molecular formula C19H21N3O3 and a molecular weight of 339.39 g/mol. Its IUPAC name is (3S)-2-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-2-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 125163822
• Molecular Formula: C19H21N3O3
• Molecular Weight: 339.39 g/mol
• Exact Mass: 339.16
• IUPAC Name: (3S)-2-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: Cn1nc(C(=O)N2Cc3ccccc3C[C@H]2C(=O)O)c2c1CCCC2
• InChI: InChI=1S/C19H21N3O3/c1-21-15-9-5-4-8-14(15)17(20-21)18(23)22-11-13-7-3-2-6-12(13)10-16(22)19(24)25/h2-3,6-7,16H,4-5,8-11H2,1H3,(H,24,25)/t16-/m0/s1
• InChIKey: ZFDKOCICUKXKNS-INIZCTEOSA-N
• XLogP: 1.95
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.39
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The IUPAC name of (3S)-2-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 125163822) is (3S)-2-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

What is the SMILES notation for (3S)-2-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The canonical SMILES for (3S)-2-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Cn1nc(C(=O)N2Cc3ccccc3C[C@H]2C(=O)O)c2c1CCCC2.

What is the InChIKey of (3S)-2-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The InChIKey is ZFDKOCICUKXKNS-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-21-15-9-5-4-8-14(15)17(20-21)18(23)22-11-13-7-3-2-6-12(13)10-16(22)19(24)25/h2-3,6-7,16H,4-5,8-11H2,1H3,(H,24,25)/t16-/m0/s1.

What are the key properties of (3S)-2-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

(3S)-2-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 339.39 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 125163822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).