methyl 4-[2-[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate

C42H48Cl2N8O5 — CID 170734825

About methyl 4-[2-[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate

methyl 4-[2-[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 170734825) has the molecular formula C42H48Cl2N8O5 and a molecular weight of 815.80 g/mol. Its IUPAC name is methyl 4-[2-[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[2-[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate
• PubChem CID: 170734825
• Molecular Formula: C42H48Cl2N8O5
• Molecular Weight: 815.80 g/mol
• Exact Mass: 814.31
• IUPAC Name: methyl 4-[2-[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate
• SMILES: COC(=O)C12CCC(CCN3CCc4c(nc(C(=O)Nc5cccc(-c6nccc(-c7ccc(CNC[C@@H]8CCC(=O)N8)c(OC)n7)c6Cl)c5Cl)n4C)C3)(CC1)C2
• InChI: InChI=1S/C42H48Cl2N8O5/c1-51-32-12-19-52(20-17-41-13-15-42(24-41,16-14-41)40(55)57-3)23-31(32)48-37(51)38(54)49-30-6-4-5-28(34(30)43)36-35(44)27(11-18-46-36)29-9-7-25(39(50-29)56-2)21-45-22-26-8-10-33(53)47-26/h4-7,9,11,18,26,45H,8,10,12-17,19-24H2,1-3H3,(H,47,53)(H,49,54)/t26-,41?,42?/m0/s1
• InChIKey: ASBPCOXZPZRVFU-ZXQHFBPJSA-N
• XLogP: 6.35
• TPSA: 152.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.80
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate?

The IUPAC name of methyl 4-[2-[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate (CID 170734825) is methyl 4-[2-[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate.

What is the SMILES notation for methyl 4-[2-[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate?

The canonical SMILES for methyl 4-[2-[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate is COC(=O)C12CCC(CCN3CCc4c(nc(C(=O)Nc5cccc(-c6nccc(-c7ccc(CNC[C@@H]8CCC(=O)N8)c(OC)n7)c6Cl)c5Cl)n4C)C3)(CC1)C2.

What is the InChIKey of methyl 4-[2-[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate?

The InChIKey is ASBPCOXZPZRVFU-ZXQHFBPJSA-N. The full InChI is InChI=1S/C42H48Cl2N8O5/c1-51-32-12-19-52(20-17-41-13-15-42(24-41,16-14-41)40(55)57-3)23-31(32)48-37(51)38(54)49-30-6-4-5-28(34(30)43)36-35(44)27(11-18-46-36)29-9-7-25(39(50-29)56-2)21-45-22-26-8-10-33(53)47-26/h4-7,9,11,18,26,45H,8,10,12-17,19-24H2,1-3H3,(H,47,53)(H,49,54)/t26-,41?,42?/m0/s1.

What are the key properties of methyl 4-[2-[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate?

methyl 4-[2-[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 815.80 g/mol, XLogP of 6.35, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 170734825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).