benzyl 3-[[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-5-[(1R,4R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-1-yl]methyl]azetidine-1-carboxylate

C44H51N7O7 — CID 146346117

About benzyl 3-[[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-5-[(1R,4R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-1-yl]methyl]azetidine-1-carboxylate

benzyl 3-[[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-5-[(1R,4R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-1-yl]methyl]azetidine-1-carboxylate (PubChem CID 146346117) has the molecular formula C44H51N7O7 and a molecular weight of 789.93 g/mol. Its IUPAC name is benzyl 3-[[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-5-[(1R,4R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-1-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-5-[(1R,4R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-1-yl]methyl]azetidine-1-carboxylate
• PubChem CID: 146346117
• Molecular Formula: C44H51N7O7
• Molecular Weight: 789.93 g/mol
• Exact Mass: 789.38
• IUPAC Name: benzyl 3-[[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-5-[(1R,4R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-1-yl]methyl]azetidine-1-carboxylate
• SMILES: COc1ccc2cc(-c3nc4cc(C(=O)N5C[C@H]6CC[C@@H]5[C@@H]6NC(=O)OC(C)(C)C)cc(OC)c4n3CC3CN(C(=O)OCc4ccccc4)C3)n(CC3CC3)c2n1
• InChI: InChI=1S/C44H51N7O7/c1-44(2,3)58-42(53)47-37-30-13-15-33(37)50(24-30)41(52)31-17-32-38(35(19-31)55-4)51(23-28-20-48(21-28)43(54)57-25-27-9-7-6-8-10-27)40(45-32)34-18-29-14-16-36(56-5)46-39(29)49(34)22-26-11-12-26/h6-10,14,16-19,26,28,30,33,37H,11-13,15,20-25H2,1-5H3,(H,47,53)/t30-,33-,37-/m1/s1
• InChIKey: OXWBGIYPFDABCH-RLFSPQKNSA-N
• XLogP: 6.88
• TPSA: 142.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.93
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-5-[(1R,4R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-1-yl]methyl]azetidine-1-carboxylate?

The IUPAC name of benzyl 3-[[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-5-[(1R,4R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-1-yl]methyl]azetidine-1-carboxylate (CID 146346117) is benzyl 3-[[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-5-[(1R,4R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-1-yl]methyl]azetidine-1-carboxylate.

What is the SMILES notation for benzyl 3-[[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-5-[(1R,4R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-1-yl]methyl]azetidine-1-carboxylate?

The canonical SMILES for benzyl 3-[[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-5-[(1R,4R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-1-yl]methyl]azetidine-1-carboxylate is COc1ccc2cc(-c3nc4cc(C(=O)N5C[C@H]6CC[C@@H]5[C@@H]6NC(=O)OC(C)(C)C)cc(OC)c4n3CC3CN(C(=O)OCc4ccccc4)C3)n(CC3CC3)c2n1.

What is the InChIKey of benzyl 3-[[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-5-[(1R,4R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-1-yl]methyl]azetidine-1-carboxylate?

The InChIKey is OXWBGIYPFDABCH-RLFSPQKNSA-N. The full InChI is InChI=1S/C44H51N7O7/c1-44(2,3)58-42(53)47-37-30-13-15-33(37)50(24-30)41(52)31-17-32-38(35(19-31)55-4)51(23-28-20-48(21-28)43(54)57-25-27-9-7-6-8-10-27)40(45-32)34-18-29-14-16-36(56-5)46-39(29)49(34)22-26-11-12-26/h6-10,14,16-19,26,28,30,33,37H,11-13,15,20-25H2,1-5H3,(H,47,53)/t30-,33-,37-/m1/s1.

What are the key properties of benzyl 3-[[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-5-[(1R,4R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-1-yl]methyl]azetidine-1-carboxylate?

benzyl 3-[[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-5-[(1R,4R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-1-yl]methyl]azetidine-1-carboxylate has a molecular weight of 789.93 g/mol, XLogP of 6.88, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-5-[(1R,4R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-1-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 146346117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).