methyl N-[1-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)propanoyl]piperidin-2-yl]-3H-benzimidazol-5-yl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate

C48H57N9O6 — CID 123243176

About methyl N-[1-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)propanoyl]piperidin-2-yl]-3H-benzimidazol-5-yl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate

methyl N-[1-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)propanoyl]piperidin-2-yl]-3H-benzimidazol-5-yl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 123243176) has the molecular formula C48H57N9O6 and a molecular weight of 856.04 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)propanoyl]piperidin-2-yl]-3H-benzimidazol-5-yl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)propanoyl]piperidin-2-yl]-3H-benzimidazol-5-yl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 123243176
• Molecular Formula: C48H57N9O6
• Molecular Weight: 856.04 g/mol
• Exact Mass: 855.44
• IUPAC Name: methyl N-[1-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)propanoyl]piperidin-2-yl]-3H-benzimidazol-5-yl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: COC(=O)NC(C)C(=O)N1CCCCC1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc(C6CCCCN6C(=O)C(C)NC(=O)OC)[nH]c5c4)c4c3C3CC(C)CC4N3)cc2)[nH]1
• InChI: InChI=1S/C48H57N9O6/c1-26-22-36-41-32(29-12-14-30(15-13-29)38-25-49-43(55-38)39-10-6-8-20-56(39)45(58)27(2)50-47(60)62-4)17-18-33(42(41)37(23-26)52-36)31-16-19-34-35(24-31)54-44(53-34)40-11-7-9-21-57(40)46(59)28(3)51-48(61)63-5/h12-19,24-28,36-37,39-40,52H,6-11,20-23H2,1-5H3,(H,49,55)(H,50,60)(H,51,61)(H,53,54)
• InChIKey: FFNNYZBPZWPBRO-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 186.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.04
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)propanoyl]piperidin-2-yl]-3H-benzimidazol-5-yl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)propanoyl]piperidin-2-yl]-3H-benzimidazol-5-yl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 123243176) is methyl N-[1-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)propanoyl]piperidin-2-yl]-3H-benzimidazol-5-yl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)propanoyl]piperidin-2-yl]-3H-benzimidazol-5-yl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)propanoyl]piperidin-2-yl]-3H-benzimidazol-5-yl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate is COC(=O)NC(C)C(=O)N1CCCCC1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc(C6CCCCN6C(=O)C(C)NC(=O)OC)[nH]c5c4)c4c3C3CC(C)CC4N3)cc2)[nH]1.

What is the InChIKey of methyl N-[1-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)propanoyl]piperidin-2-yl]-3H-benzimidazol-5-yl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is FFNNYZBPZWPBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57N9O6/c1-26-22-36-41-32(29-12-14-30(15-13-29)38-25-49-43(55-38)39-10-6-8-20-56(39)45(58)27(2)50-47(60)62-4)17-18-33(42(41)37(23-26)52-36)31-16-19-34-35(24-31)54-44(53-34)40-11-7-9-21-57(40)46(59)28(3)51-48(61)63-5/h12-19,24-28,36-37,39-40,52H,6-11,20-23H2,1-5H3,(H,49,55)(H,50,60)(H,51,61)(H,53,54).

What are the key properties of methyl N-[1-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)propanoyl]piperidin-2-yl]-3H-benzimidazol-5-yl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?

methyl N-[1-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)propanoyl]piperidin-2-yl]-3H-benzimidazol-5-yl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 856.04 g/mol, XLogP of 8.00, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)propanoyl]piperidin-2-yl]-3H-benzimidazol-5-yl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 123243176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).