2-[(3S)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoline-2-carboxylic acid

C50H54N12O7 — CID 162134493

About 2-[(3S)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoline-2-carboxylic acid

2-[(3S)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoline-2-carboxylic acid (PubChem CID 162134493) has the molecular formula C50H54N12O7 and a molecular weight of 935.06 g/mol. Its IUPAC name is 2-[(3S)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(3S)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoline-2-carboxylic acid
• PubChem CID: 162134493
• Molecular Formula: C50H54N12O7
• Molecular Weight: 935.06 g/mol
• Exact Mass: 934.42
• IUPAC Name: 2-[(3S)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoline-2-carboxylic acid
• SMILES: CC1CN(C(=O)c2ccc3ccccc3n2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.CC1CNC[C@H]1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.O=C(O)c1ccc2ccccc2n1
• InChI: InChI=1S/C25H26N6O3.C15H21N5O2.C10H7NO2/c1-15-13-30(25(33)20-7-6-16-4-2-3-5-19(16)27-20)14-18(15)22-28-24(32)21-12-26-23(31(21)29-22)17-8-10-34-11-9-17;1-9-6-16-7-11(9)13-18-15(21)12-8-17-14(20(12)19-13)10-2-4-22-5-3-10;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h2-7,12,15,17-18H,8-11,13-14H2,1H3,(H,28,29,32);8-11,16H,2-7H2,1H3,(H,18,19,21);1-6H,(H,12,13)/t;9?,11-;/m.1./s1
• InChIKey: ZJBZYXYKKURVQE-FJSKHYFASA-N
• XLogP: 5.30
• TPSA: 239.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.06
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoline-2-carboxylic acid?

The IUPAC name of 2-[(3S)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoline-2-carboxylic acid (CID 162134493) is 2-[(3S)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoline-2-carboxylic acid.

What is the SMILES notation for 2-[(3S)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoline-2-carboxylic acid?

The canonical SMILES for 2-[(3S)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoline-2-carboxylic acid is CC1CN(C(=O)c2ccc3ccccc3n2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.CC1CNC[C@H]1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.O=C(O)c1ccc2ccccc2n1.

What is the InChIKey of 2-[(3S)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoline-2-carboxylic acid?

The InChIKey is ZJBZYXYKKURVQE-FJSKHYFASA-N. The full InChI is InChI=1S/C25H26N6O3.C15H21N5O2.C10H7NO2/c1-15-13-30(25(33)20-7-6-16-4-2-3-5-19(16)27-20)14-18(15)22-28-24(32)21-12-26-23(31(21)29-22)17-8-10-34-11-9-17;1-9-6-16-7-11(9)13-18-15(21)12-8-17-14(20(12)19-13)10-2-4-22-5-3-10;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h2-7,12,15,17-18H,8-11,13-14H2,1H3,(H,28,29,32);8-11,16H,2-7H2,1H3,(H,18,19,21);1-6H,(H,12,13)/t;9?,11-;/m.1./s1.

What are the key properties of 2-[(3S)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoline-2-carboxylic acid?

2-[(3S)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoline-2-carboxylic acid has a molecular weight of 935.06 g/mol, XLogP of 5.30, 6 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoline-2-carboxylic acid is sourced from PubChem (CID 162134493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).