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

C38H42Cl2N8O5 — CID 170735006

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

methyl 3-[[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclobutane-1-carboxylate (PubChem CID 170735006) has the molecular formula C38H42Cl2N8O5 and a molecular weight of 761.71 g/mol. Its IUPAC name is methyl 3-[[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclobutane-1-carboxylate
• PubChem CID: 170735006
• Molecular Formula: C38H42Cl2N8O5
• Molecular Weight: 761.71 g/mol
• Exact Mass: 760.27
• IUPAC Name: methyl 3-[[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclobutane-1-carboxylate
• SMILES: COC(=O)C1CC(CN2CCc3nc(C(=O)Nc4cccc(-c5nccc(-c6ccc(CNCC7CCC(=O)N7)c(OC)n6)c5Cl)c4Cl)n(C)c3C2)C1
• InChI: InChI=1S/C38H42Cl2N8O5/c1-47-30-20-48(19-21-15-23(16-21)38(51)53-3)14-12-28(30)44-35(47)36(50)45-29-6-4-5-26(32(29)39)34-33(40)25(11-13-42-34)27-9-7-22(37(46-27)52-2)17-41-18-24-8-10-31(49)43-24/h4-7,9,11,13,21,23-24,41H,8,10,12,14-20H2,1-3H3,(H,43,49)(H,45,50)
• InChIKey: ZEFDFVLAWYCOSI-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 152.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.71
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of methyl 3-[[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclobutane-1-carboxylate (CID 170735006) is methyl 3-[[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclobutane-1-carboxylate.

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

The canonical SMILES for methyl 3-[[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclobutane-1-carboxylate is COC(=O)C1CC(CN2CCc3nc(C(=O)Nc4cccc(-c5nccc(-c6ccc(CNCC7CCC(=O)N7)c(OC)n6)c5Cl)c4Cl)n(C)c3C2)C1.

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

The InChIKey is ZEFDFVLAWYCOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42Cl2N8O5/c1-47-30-20-48(19-21-15-23(16-21)38(51)53-3)14-12-28(30)44-35(47)36(50)45-29-6-4-5-26(32(29)39)34-33(40)25(11-13-42-34)27-9-7-22(37(46-27)52-2)17-41-18-24-8-10-31(49)43-24/h4-7,9,11,13,21,23-24,41H,8,10,12,14-20H2,1-3H3,(H,43,49)(H,45,50).

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

methyl 3-[[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclobutane-1-carboxylate has a molecular weight of 761.71 g/mol, XLogP of 5.04, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 170735006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).