2-[4-[[4-[2-(2-amino-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetyl]triazol-1-yl]methyl]phenyl]-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-3-one;1-[[4-(3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-2-yl)phenyl]methyl]triazole-4-carboxylic acid

C42H46N12O7 — CID 160602399

About 2-[4-[[4-[2-(2-amino-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetyl]triazol-1-yl]methyl]phenyl]-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-3-one;1-[[4-(3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-2-yl)phenyl]methyl]triazole-4-carboxylic acid

2-[4-[[4-[2-(2-amino-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetyl]triazol-1-yl]methyl]phenyl]-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-3-one;1-[[4-(3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-2-yl)phenyl]methyl]triazole-4-carboxylic acid (PubChem CID 160602399) has the molecular formula C42H46N12O7 and a molecular weight of 830.91 g/mol. Its IUPAC name is 2-[4-[[4-[2-(2-amino-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetyl]triazol-1-yl]methyl]phenyl]-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-3-one;1-[[4-(3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-2-yl)phenyl]methyl]triazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-[2-(2-amino-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetyl]triazol-1-yl]methyl]phenyl]-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-3-one;1-[[4-(3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-2-yl)phenyl]methyl]triazole-4-carboxylic acid
• PubChem CID: 160602399
• Molecular Formula: C42H46N12O7
• Molecular Weight: 830.91 g/mol
• Exact Mass: 830.36
• IUPAC Name: 2-[4-[[4-[2-(2-amino-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetyl]triazol-1-yl]methyl]phenyl]-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-3-one;1-[[4-(3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-2-yl)phenyl]methyl]triazole-4-carboxylic acid
• SMILES: Cc1cc(N)nc2c1C(CC(=O)c1cn(Cc3ccc(N4CC5COCCN5C4=O)cc3)nn1)CC2.O=C(O)c1cn(Cc2ccc(N3CC4COCCN4C3=O)cc2)nn1
• InChI: InChI=1S/C26H29N7O3.C16H17N5O4/c1-16-10-24(27)28-21-7-4-18(25(16)21)11-23(34)22-14-31(30-29-22)12-17-2-5-19(6-3-17)33-13-20-15-36-9-8-32(20)26(33)35;22-15(23)14-9-19(18-17-14)7-11-1-3-12(4-2-11)21-8-13-10-25-6-5-20(13)16(21)24/h2-3,5-6,10,14,18,20H,4,7-9,11-13,15H2,1H3,(H2,27,28);1-4,9,13H,5-8,10H2,(H,22,23)
• InChIKey: RELJLMFWUJIOTQ-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 220.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.91
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[2-(2-amino-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetyl]triazol-1-yl]methyl]phenyl]-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-3-one;1-[[4-(3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-2-yl)phenyl]methyl]triazole-4-carboxylic acid?

The IUPAC name of 2-[4-[[4-[2-(2-amino-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetyl]triazol-1-yl]methyl]phenyl]-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-3-one;1-[[4-(3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-2-yl)phenyl]methyl]triazole-4-carboxylic acid (CID 160602399) is 2-[4-[[4-[2-(2-amino-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetyl]triazol-1-yl]methyl]phenyl]-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-3-one;1-[[4-(3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-2-yl)phenyl]methyl]triazole-4-carboxylic acid.

What is the SMILES notation for 2-[4-[[4-[2-(2-amino-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetyl]triazol-1-yl]methyl]phenyl]-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-3-one;1-[[4-(3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-2-yl)phenyl]methyl]triazole-4-carboxylic acid?

The canonical SMILES for 2-[4-[[4-[2-(2-amino-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetyl]triazol-1-yl]methyl]phenyl]-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-3-one;1-[[4-(3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-2-yl)phenyl]methyl]triazole-4-carboxylic acid is Cc1cc(N)nc2c1C(CC(=O)c1cn(Cc3ccc(N4CC5COCCN5C4=O)cc3)nn1)CC2.O=C(O)c1cn(Cc2ccc(N3CC4COCCN4C3=O)cc2)nn1.

What is the InChIKey of 2-[4-[[4-[2-(2-amino-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetyl]triazol-1-yl]methyl]phenyl]-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-3-one;1-[[4-(3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-2-yl)phenyl]methyl]triazole-4-carboxylic acid?

The InChIKey is RELJLMFWUJIOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3.C16H17N5O4/c1-16-10-24(27)28-21-7-4-18(25(16)21)11-23(34)22-14-31(30-29-22)12-17-2-5-19(6-3-17)33-13-20-15-36-9-8-32(20)26(33)35;22-15(23)14-9-19(18-17-14)7-11-1-3-12(4-2-11)21-8-13-10-25-6-5-20(13)16(21)24/h2-3,5-6,10,14,18,20H,4,7-9,11-13,15H2,1H3,(H2,27,28);1-4,9,13H,5-8,10H2,(H,22,23).

What are the key properties of 2-[4-[[4-[2-(2-amino-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetyl]triazol-1-yl]methyl]phenyl]-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-3-one;1-[[4-(3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-2-yl)phenyl]methyl]triazole-4-carboxylic acid?

2-[4-[[4-[2-(2-amino-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetyl]triazol-1-yl]methyl]phenyl]-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-3-one;1-[[4-(3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-2-yl)phenyl]methyl]triazole-4-carboxylic acid has a molecular weight of 830.91 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[2-(2-amino-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetyl]triazol-1-yl]methyl]phenyl]-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-3-one;1-[[4-(3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-2-yl)phenyl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 160602399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).