(3S)-2-[2-(3-methylpyrrolidin-1-yl)pyridine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C21H23N3O3 — CID 166307671

About (3S)-2-[2-(3-methylpyrrolidin-1-yl)pyridine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[2-(3-methylpyrrolidin-1-yl)pyridine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 166307671) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is (3S)-2-[2-(3-methylpyrrolidin-1-yl)pyridine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-2-[2-(3-methylpyrrolidin-1-yl)pyridine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 166307671
• Molecular Formula: C21H23N3O3
• Molecular Weight: 365.43 g/mol
• Exact Mass: 365.17
• IUPAC Name: (3S)-2-[2-(3-methylpyrrolidin-1-yl)pyridine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: CC1CCN(c2cc(C(=O)N3Cc4ccccc4C[C@H]3C(=O)O)ccn2)C1
• InChI: InChI=1S/C21H23N3O3/c1-14-7-9-23(12-14)19-11-16(6-8-22-19)20(25)24-13-17-5-3-2-4-15(17)10-18(24)21(26)27/h2-6,8,11,14,18H,7,9-10,12-13H2,1H3,(H,26,27)/t14?,18-/m0/s1
• InChIKey: VBMLQFRSOUNLEI-IBYPIGCZSA-N
• XLogP: 2.58
• TPSA: 73.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.43
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-(3-methylpyrrolidin-1-yl)pyridine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The IUPAC name of (3S)-2-[2-(3-methylpyrrolidin-1-yl)pyridine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 166307671) is (3S)-2-[2-(3-methylpyrrolidin-1-yl)pyridine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

What is the SMILES notation for (3S)-2-[2-(3-methylpyrrolidin-1-yl)pyridine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The canonical SMILES for (3S)-2-[2-(3-methylpyrrolidin-1-yl)pyridine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CC1CCN(c2cc(C(=O)N3Cc4ccccc4C[C@H]3C(=O)O)ccn2)C1.

What is the InChIKey of (3S)-2-[2-(3-methylpyrrolidin-1-yl)pyridine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The InChIKey is VBMLQFRSOUNLEI-IBYPIGCZSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-14-7-9-23(12-14)19-11-16(6-8-22-19)20(25)24-13-17-5-3-2-4-15(17)10-18(24)21(26)27/h2-6,8,11,14,18H,7,9-10,12-13H2,1H3,(H,26,27)/t14?,18-/m0/s1.

What are the key properties of (3S)-2-[2-(3-methylpyrrolidin-1-yl)pyridine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

(3S)-2-[2-(3-methylpyrrolidin-1-yl)pyridine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 365.43 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[2-(3-methylpyrrolidin-1-yl)pyridine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 166307671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).