4-[2-[1-methyl-2-[(E)-1-[2-methyl-3-[2-methyl-3-[(1-methyl-5-propyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]anilino]but-1-enyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid

C46H60N8O3 — CID 170059203

About 4-[2-[1-methyl-2-[(E)-1-[2-methyl-3-[2-methyl-3-[(1-methyl-5-propyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]anilino]but-1-enyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid

4-[2-[1-methyl-2-[(E)-1-[2-methyl-3-[2-methyl-3-[(1-methyl-5-propyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]anilino]but-1-enyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 170059203) has the molecular formula C46H60N8O3 and a molecular weight of 773.04 g/mol. Its IUPAC name is 4-[2-[1-methyl-2-[(E)-1-[2-methyl-3-[2-methyl-3-[(1-methyl-5-propyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]anilino]but-1-enyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[1-methyl-2-[(E)-1-[2-methyl-3-[2-methyl-3-[(1-methyl-5-propyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]anilino]but-1-enyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid
• PubChem CID: 170059203
• Molecular Formula: C46H60N8O3
• Molecular Weight: 773.04 g/mol
• Exact Mass: 772.48
• IUPAC Name: 4-[2-[1-methyl-2-[(E)-1-[2-methyl-3-[2-methyl-3-[(1-methyl-5-propyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]anilino]but-1-enyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid
• SMILES: CC/C=C(/Nc1cccc(-c2cccc(NC(=O)c3nc4c(n3C)CCN(CCC)C4)c2C)c1C)c1nc2c(n1C)CCN(CCC13CCC(C(=O)O)(CC1)C3)C2
• InChI: InChI=1S/C46H60N8O3/c1-7-11-36(41-48-37-28-54(25-17-39(37)51(41)5)26-22-45-18-20-46(29-45,21-19-45)44(56)57)47-34-14-9-12-32(30(34)3)33-13-10-15-35(31(33)4)50-43(55)42-49-38-27-53(23-8-2)24-16-40(38)52(42)6/h9-15,47H,7-8,16-29H2,1-6H3,(H,50,55)(H,56,57)/b36-11+
• InChIKey: YTJORPFWMRHITD-AVYBEWNYSA-N
• XLogP: 8.10
• TPSA: 120.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.04
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-methyl-2-[(E)-1-[2-methyl-3-[2-methyl-3-[(1-methyl-5-propyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]anilino]but-1-enyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid?

The IUPAC name of 4-[2-[1-methyl-2-[(E)-1-[2-methyl-3-[2-methyl-3-[(1-methyl-5-propyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]anilino]but-1-enyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid (CID 170059203) is 4-[2-[1-methyl-2-[(E)-1-[2-methyl-3-[2-methyl-3-[(1-methyl-5-propyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]anilino]but-1-enyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid.

What is the SMILES notation for 4-[2-[1-methyl-2-[(E)-1-[2-methyl-3-[2-methyl-3-[(1-methyl-5-propyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]anilino]but-1-enyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid?

The canonical SMILES for 4-[2-[1-methyl-2-[(E)-1-[2-methyl-3-[2-methyl-3-[(1-methyl-5-propyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]anilino]but-1-enyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid is CC/C=C(/Nc1cccc(-c2cccc(NC(=O)c3nc4c(n3C)CCN(CCC)C4)c2C)c1C)c1nc2c(n1C)CCN(CCC13CCC(C(=O)O)(CC1)C3)C2.

What is the InChIKey of 4-[2-[1-methyl-2-[(E)-1-[2-methyl-3-[2-methyl-3-[(1-methyl-5-propyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]anilino]but-1-enyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid?

The InChIKey is YTJORPFWMRHITD-AVYBEWNYSA-N. The full InChI is InChI=1S/C46H60N8O3/c1-7-11-36(41-48-37-28-54(25-17-39(37)51(41)5)26-22-45-18-20-46(29-45,21-19-45)44(56)57)47-34-14-9-12-32(30(34)3)33-13-10-15-35(31(33)4)50-43(55)42-49-38-27-53(23-8-2)24-16-40(38)52(42)6/h9-15,47H,7-8,16-29H2,1-6H3,(H,50,55)(H,56,57)/b36-11+.

What are the key properties of 4-[2-[1-methyl-2-[(E)-1-[2-methyl-3-[2-methyl-3-[(1-methyl-5-propyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]anilino]but-1-enyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid?

4-[2-[1-methyl-2-[(E)-1-[2-methyl-3-[2-methyl-3-[(1-methyl-5-propyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]anilino]but-1-enyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 773.04 g/mol, XLogP of 8.10, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-methyl-2-[(E)-1-[2-methyl-3-[2-methyl-3-[(1-methyl-5-propyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]anilino]but-1-enyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 170059203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).