4-[1-[[5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]ethyl]bicyclo[2.2.2]octane-1-carboxylic acid

C32H34N8O7 — CID 91350583

About 4-[1-[[5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]ethyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[1-[[5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]ethyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 91350583) has the molecular formula C32H34N8O7 and a molecular weight of 642.67 g/mol. Its IUPAC name is 4-[1-[[5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]ethyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[1-[[5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]ethyl]bicyclo[2.2.2]octane-1-carboxylic acid
• PubChem CID: 91350583
• Molecular Formula: C32H34N8O7
• Molecular Weight: 642.67 g/mol
• Exact Mass: 642.26
• IUPAC Name: 4-[1-[[5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]ethyl]bicyclo[2.2.2]octane-1-carboxylic acid
• SMILES: CC(NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CN(c2c(N)c(=O)c2=O)CC3)n2c(=O)[nH]nc2n1)C12CCC(C(=O)O)(CC1)CC2
• InChI: InChI=1S/C32H34N8O7/c1-16(31-5-8-32(9-6-31,10-7-31)28(45)46)35-26(43)20-13-21(40-29(36-20)37-38-30(40)47)27(44)34-14-17-2-3-18-4-11-39(15-19(18)12-17)23-22(33)24(41)25(23)42/h2-3,12-13,16H,4-11,14-15,33H2,1H3,(H,34,44)(H,35,43)(H,38,47)(H,45,46)
• InChIKey: NURMAWGTQOKMKS-UHFFFAOYSA-N
• XLogP: 0.63
• TPSA: 221.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.67
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]ethyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The IUPAC name of 4-[1-[[5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]ethyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 91350583) is 4-[1-[[5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]ethyl]bicyclo[2.2.2]octane-1-carboxylic acid.

What is the SMILES notation for 4-[1-[[5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]ethyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The canonical SMILES for 4-[1-[[5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]ethyl]bicyclo[2.2.2]octane-1-carboxylic acid is CC(NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CN(c2c(N)c(=O)c2=O)CC3)n2c(=O)[nH]nc2n1)C12CCC(C(=O)O)(CC1)CC2.

What is the InChIKey of 4-[1-[[5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]ethyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The InChIKey is NURMAWGTQOKMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N8O7/c1-16(31-5-8-32(9-6-31,10-7-31)28(45)46)35-26(43)20-13-21(40-29(36-20)37-38-30(40)47)27(44)34-14-17-2-3-18-4-11-39(15-19(18)12-17)23-22(33)24(41)25(23)42/h2-3,12-13,16H,4-11,14-15,33H2,1H3,(H,34,44)(H,35,43)(H,38,47)(H,45,46).

What are the key properties of 4-[1-[[5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]ethyl]bicyclo[2.2.2]octane-1-carboxylic acid?

4-[1-[[5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]ethyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 642.67 g/mol, XLogP of 0.63, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]ethyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 91350583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).