4-[[2-[4-[2-chloro-3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]bicyclo[2.2.1]heptane-1-carboxylic acid

C42H47ClN6O5 — CID 171482911

About 4-[[2-[4-[2-chloro-3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]bicyclo[2.2.1]heptane-1-carboxylic acid

4-[[2-[4-[2-chloro-3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]bicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 171482911) has the molecular formula C42H47ClN6O5 and a molecular weight of 751.33 g/mol. Its IUPAC name is 4-[[2-[4-[2-chloro-3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]bicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[2-[4-[2-chloro-3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]bicyclo[2.2.1]heptane-1-carboxylic acid
• PubChem CID: 171482911
• Molecular Formula: C42H47ClN6O5
• Molecular Weight: 751.33 g/mol
• Exact Mass: 750.33
• IUPAC Name: 4-[[2-[4-[2-chloro-3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]bicyclo[2.2.1]heptane-1-carboxylic acid
• SMILES: COc1nc(-c2cccc(-c3cccc4c3CCN4C(=O)c3nc4c(n3C)CCN(CC35CCC(C(=O)O)(CC3)C5)C4)c2Cl)ccc1CN1CC[C@@H](O)C1
• InChI: InChI=1S/C42H47ClN6O5/c1-46-35-13-19-48(25-41-14-16-42(24-41,17-15-41)40(52)53)23-33(35)44-37(46)39(51)49-20-12-29-28(5-4-8-34(29)49)30-6-3-7-31(36(30)43)32-10-9-26(38(45-32)54-2)21-47-18-11-27(50)22-47/h3-10,27,50H,11-25H2,1-2H3,(H,52,53)/t27-,41?,42?/m1/s1
• InChIKey: SPAHJYXIKAZFGU-SMCXYQDQSA-N
• XLogP: 5.97
• TPSA: 124.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.33
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[2-chloro-3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]bicyclo[2.2.1]heptane-1-carboxylic acid?

The IUPAC name of 4-[[2-[4-[2-chloro-3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]bicyclo[2.2.1]heptane-1-carboxylic acid (CID 171482911) is 4-[[2-[4-[2-chloro-3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]bicyclo[2.2.1]heptane-1-carboxylic acid.

What is the SMILES notation for 4-[[2-[4-[2-chloro-3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]bicyclo[2.2.1]heptane-1-carboxylic acid?

The canonical SMILES for 4-[[2-[4-[2-chloro-3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]bicyclo[2.2.1]heptane-1-carboxylic acid is COc1nc(-c2cccc(-c3cccc4c3CCN4C(=O)c3nc4c(n3C)CCN(CC35CCC(C(=O)O)(CC3)C5)C4)c2Cl)ccc1CN1CC[C@@H](O)C1.

What is the InChIKey of 4-[[2-[4-[2-chloro-3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]bicyclo[2.2.1]heptane-1-carboxylic acid?

The InChIKey is SPAHJYXIKAZFGU-SMCXYQDQSA-N. The full InChI is InChI=1S/C42H47ClN6O5/c1-46-35-13-19-48(25-41-14-16-42(24-41,17-15-41)40(52)53)23-33(35)44-37(46)39(51)49-20-12-29-28(5-4-8-34(29)49)30-6-3-7-31(36(30)43)32-10-9-26(38(45-32)54-2)21-47-18-11-27(50)22-47/h3-10,27,50H,11-25H2,1-2H3,(H,52,53)/t27-,41?,42?/m1/s1.

What are the key properties of 4-[[2-[4-[2-chloro-3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]bicyclo[2.2.1]heptane-1-carboxylic acid?

4-[[2-[4-[2-chloro-3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]bicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 751.33 g/mol, XLogP of 5.97, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-[2-chloro-3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]bicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 171482911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).