N-[6-(dimethylamino)-1-oxo-1-[4-[[2-[(1Z)-1,4,4-triamino-3-[8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenoxy]methyl]anilino]hexan-2-yl]-1-formylcyclobutane-1-carboxamide

C46H61N9O5 — CID 169116728

About N-[6-(dimethylamino)-1-oxo-1-[4-[[2-[(1Z)-1,4,4-triamino-3-[8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenoxy]methyl]anilino]hexan-2-yl]-1-formylcyclobutane-1-carboxamide

N-[6-(dimethylamino)-1-oxo-1-[4-[[2-[(1Z)-1,4,4-triamino-3-[8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenoxy]methyl]anilino]hexan-2-yl]-1-formylcyclobutane-1-carboxamide (PubChem CID 169116728) has the molecular formula C46H61N9O5 and a molecular weight of 820.05 g/mol. Its IUPAC name is N-[6-(dimethylamino)-1-oxo-1-[4-[[2-[(1Z)-1,4,4-triamino-3-[8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenoxy]methyl]anilino]hexan-2-yl]-1-formylcyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: N-[6-(dimethylamino)-1-oxo-1-[4-[[2-[(1Z)-1,4,4-triamino-3-[8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenoxy]methyl]anilino]hexan-2-yl]-1-formylcyclobutane-1-carboxamide
• PubChem CID: 169116728
• Molecular Formula: C46H61N9O5
• Molecular Weight: 820.05 g/mol
• Exact Mass: 819.48
• IUPAC Name: N-[6-(dimethylamino)-1-oxo-1-[4-[[2-[(1Z)-1,4,4-triamino-3-[8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenoxy]methyl]anilino]hexan-2-yl]-1-formylcyclobutane-1-carboxamide
• SMILES: CN(C)CCCCC(NC(=O)C1(C=O)CCC1)C(=O)Nc1ccc(COc2ccccc2/C(N)=C/C(=C(N)N)N2CC3CCC(C2)N3c2ccnc(OC3CCC3)c2)cc1
• InChI: InChI=1S/C46H61N9O5/c1-53(2)24-6-5-12-39(52-45(58)46(30-56)21-8-22-46)44(57)51-32-16-14-31(15-17-32)29-59-41-13-4-3-11-37(41)38(47)26-40(43(48)49)54-27-34-18-19-35(28-54)55(34)33-20-23-50-42(25-33)60-36-9-7-10-36/h3-4,11,13-17,20,23,25-26,30,34-36,39H,5-10,12,18-19,21-22,24,27-29,47-49H2,1-2H3,(H,51,57)(H,52,58)/b38-26-
• InChIKey: BBBIFZVKVLBMPZ-HBAMXUDRSA-N
• XLogP: 4.86
• TPSA: 194.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.05
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-(dimethylamino)-1-oxo-1-[4-[[2-[(1Z)-1,4,4-triamino-3-[8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenoxy]methyl]anilino]hexan-2-yl]-1-formylcyclobutane-1-carboxamide?

The IUPAC name of N-[6-(dimethylamino)-1-oxo-1-[4-[[2-[(1Z)-1,4,4-triamino-3-[8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenoxy]methyl]anilino]hexan-2-yl]-1-formylcyclobutane-1-carboxamide (CID 169116728) is N-[6-(dimethylamino)-1-oxo-1-[4-[[2-[(1Z)-1,4,4-triamino-3-[8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenoxy]methyl]anilino]hexan-2-yl]-1-formylcyclobutane-1-carboxamide.

What is the SMILES notation for N-[6-(dimethylamino)-1-oxo-1-[4-[[2-[(1Z)-1,4,4-triamino-3-[8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenoxy]methyl]anilino]hexan-2-yl]-1-formylcyclobutane-1-carboxamide?

The canonical SMILES for N-[6-(dimethylamino)-1-oxo-1-[4-[[2-[(1Z)-1,4,4-triamino-3-[8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenoxy]methyl]anilino]hexan-2-yl]-1-formylcyclobutane-1-carboxamide is CN(C)CCCCC(NC(=O)C1(C=O)CCC1)C(=O)Nc1ccc(COc2ccccc2/C(N)=C/C(=C(N)N)N2CC3CCC(C2)N3c2ccnc(OC3CCC3)c2)cc1.

What is the InChIKey of N-[6-(dimethylamino)-1-oxo-1-[4-[[2-[(1Z)-1,4,4-triamino-3-[8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenoxy]methyl]anilino]hexan-2-yl]-1-formylcyclobutane-1-carboxamide?

The InChIKey is BBBIFZVKVLBMPZ-HBAMXUDRSA-N. The full InChI is InChI=1S/C46H61N9O5/c1-53(2)24-6-5-12-39(52-45(58)46(30-56)21-8-22-46)44(57)51-32-16-14-31(15-17-32)29-59-41-13-4-3-11-37(41)38(47)26-40(43(48)49)54-27-34-18-19-35(28-54)55(34)33-20-23-50-42(25-33)60-36-9-7-10-36/h3-4,11,13-17,20,23,25-26,30,34-36,39H,5-10,12,18-19,21-22,24,27-29,47-49H2,1-2H3,(H,51,57)(H,52,58)/b38-26-.

What are the key properties of N-[6-(dimethylamino)-1-oxo-1-[4-[[2-[(1Z)-1,4,4-triamino-3-[8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenoxy]methyl]anilino]hexan-2-yl]-1-formylcyclobutane-1-carboxamide?

N-[6-(dimethylamino)-1-oxo-1-[4-[[2-[(1Z)-1,4,4-triamino-3-[8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenoxy]methyl]anilino]hexan-2-yl]-1-formylcyclobutane-1-carboxamide has a molecular weight of 820.05 g/mol, XLogP of 4.86, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(dimethylamino)-1-oxo-1-[4-[[2-[(1Z)-1,4,4-triamino-3-[8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenoxy]methyl]anilino]hexan-2-yl]-1-formylcyclobutane-1-carboxamide is sourced from PubChem (CID 169116728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).