4-[4-[3-amino-6-[3-[3-[6-amino-5-[(5R)-5-methyl-4-[2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]prop-1-ynyl]-4-pyridinyl]-1,4-diazepan-1-yl]pyridazin-3-yl]-2-hydroxyphenyl]-2-hydroxyphenyl]pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyridine-3-carbonitrile

C56H57N17O3 — CID 170628190

About 4-[4-[3-amino-6-[3-[3-[6-amino-5-[(5R)-5-methyl-4-[2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]prop-1-ynyl]-4-pyridinyl]-1,4-diazepan-1-yl]pyridazin-3-yl]-2-hydroxyphenyl]-2-hydroxyphenyl]pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyridine-3-carbonitrile

4-[4-[3-amino-6-[3-[3-[6-amino-5-[(5R)-5-methyl-4-[2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]prop-1-ynyl]-4-pyridinyl]-1,4-diazepan-1-yl]pyridazin-3-yl]-2-hydroxyphenyl]-2-hydroxyphenyl]pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyridine-3-carbonitrile (PubChem CID 170628190) has the molecular formula C56H57N17O3 and a molecular weight of 1016.19 g/mol. Its IUPAC name is 4-[4-[3-amino-6-[3-[3-[6-amino-5-[(5R)-5-methyl-4-[2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]prop-1-ynyl]-4-pyridinyl]-1,4-diazepan-1-yl]pyridazin-3-yl]-2-hydroxyphenyl]-2-hydroxyphenyl]pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-[3-amino-6-[3-[3-[6-amino-5-[(5R)-5-methyl-4-[2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]prop-1-ynyl]-4-pyridinyl]-1,4-diazepan-1-yl]pyridazin-3-yl]-2-hydroxyphenyl]-2-hydroxyphenyl]pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyridine-3-carbonitrile
• PubChem CID: 170628190
• Molecular Formula: C56H57N17O3
• Molecular Weight: 1016.19 g/mol
• Exact Mass: 1015.48
• IUPAC Name: 4-[4-[3-amino-6-[3-[3-[6-amino-5-[(5R)-5-methyl-4-[2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]prop-1-ynyl]-4-pyridinyl]-1,4-diazepan-1-yl]pyridazin-3-yl]-2-hydroxyphenyl]-2-hydroxyphenyl]pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyridine-3-carbonitrile
• SMILES: CC1CCN(c2cc(-c3cccc(-c4cccc(-c5cc(N6CC[C@@H](C)N(c7ccnc(C#CCN8C[C@@H]9C[C@H]8CO9)c7)CC6)c(N)nn5)c4O)c3O)nnc2N)CCN1c1ccnc(C#CCn2cncn2)c1C#N
• InChI: InChI=1S/C56H57N17O3/c1-36-15-21-68(23-25-72(36)39-13-17-61-38(27-39)7-5-19-70-32-41-28-40(70)33-76-41)51-29-48(64-66-55(51)58)44-10-3-8-42(53(44)74)43-9-4-11-45(54(43)75)49-30-52(56(59)67-65-49)69-22-16-37(2)73(26-24-69)50-14-18-62-47(46(50)31-57)12-6-20-71-35-60-34-63-71/h3-4,8-11,13-14,17-18,27,29-30,34-37,40-41,74-75H,15-16,19-26,28,32-33H2,1-2H3,(H2,58,66)(H2,59,67)/t36-,37?,40+,41+/m1/s1
• InChIKey: UBXOJUNXSXZHPQ-ZNUGEJKRSA-N
• XLogP: 5.18
• TPSA: 249.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.19
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-amino-6-[3-[3-[6-amino-5-[(5R)-5-methyl-4-[2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]prop-1-ynyl]-4-pyridinyl]-1,4-diazepan-1-yl]pyridazin-3-yl]-2-hydroxyphenyl]-2-hydroxyphenyl]pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyridine-3-carbonitrile?

The IUPAC name of 4-[4-[3-amino-6-[3-[3-[6-amino-5-[(5R)-5-methyl-4-[2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]prop-1-ynyl]-4-pyridinyl]-1,4-diazepan-1-yl]pyridazin-3-yl]-2-hydroxyphenyl]-2-hydroxyphenyl]pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyridine-3-carbonitrile (CID 170628190) is 4-[4-[3-amino-6-[3-[3-[6-amino-5-[(5R)-5-methyl-4-[2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]prop-1-ynyl]-4-pyridinyl]-1,4-diazepan-1-yl]pyridazin-3-yl]-2-hydroxyphenyl]-2-hydroxyphenyl]pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyridine-3-carbonitrile.

What is the SMILES notation for 4-[4-[3-amino-6-[3-[3-[6-amino-5-[(5R)-5-methyl-4-[2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]prop-1-ynyl]-4-pyridinyl]-1,4-diazepan-1-yl]pyridazin-3-yl]-2-hydroxyphenyl]-2-hydroxyphenyl]pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyridine-3-carbonitrile?

The canonical SMILES for 4-[4-[3-amino-6-[3-[3-[6-amino-5-[(5R)-5-methyl-4-[2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]prop-1-ynyl]-4-pyridinyl]-1,4-diazepan-1-yl]pyridazin-3-yl]-2-hydroxyphenyl]-2-hydroxyphenyl]pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyridine-3-carbonitrile is CC1CCN(c2cc(-c3cccc(-c4cccc(-c5cc(N6CC[C@@H](C)N(c7ccnc(C#CCN8C[C@@H]9C[C@H]8CO9)c7)CC6)c(N)nn5)c4O)c3O)nnc2N)CCN1c1ccnc(C#CCn2cncn2)c1C#N.

What is the InChIKey of 4-[4-[3-amino-6-[3-[3-[6-amino-5-[(5R)-5-methyl-4-[2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]prop-1-ynyl]-4-pyridinyl]-1,4-diazepan-1-yl]pyridazin-3-yl]-2-hydroxyphenyl]-2-hydroxyphenyl]pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyridine-3-carbonitrile?

The InChIKey is UBXOJUNXSXZHPQ-ZNUGEJKRSA-N. The full InChI is InChI=1S/C56H57N17O3/c1-36-15-21-68(23-25-72(36)39-13-17-61-38(27-39)7-5-19-70-32-41-28-40(70)33-76-41)51-29-48(64-66-55(51)58)44-10-3-8-42(53(44)74)43-9-4-11-45(54(43)75)49-30-52(56(59)67-65-49)69-22-16-37(2)73(26-24-69)50-14-18-62-47(46(50)31-57)12-6-20-71-35-60-34-63-71/h3-4,8-11,13-14,17-18,27,29-30,34-37,40-41,74-75H,15-16,19-26,28,32-33H2,1-2H3,(H2,58,66)(H2,59,67)/t36-,37?,40+,41+/m1/s1.

What are the key properties of 4-[4-[3-amino-6-[3-[3-[6-amino-5-[(5R)-5-methyl-4-[2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]prop-1-ynyl]-4-pyridinyl]-1,4-diazepan-1-yl]pyridazin-3-yl]-2-hydroxyphenyl]-2-hydroxyphenyl]pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyridine-3-carbonitrile?

4-[4-[3-amino-6-[3-[3-[6-amino-5-[(5R)-5-methyl-4-[2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]prop-1-ynyl]-4-pyridinyl]-1,4-diazepan-1-yl]pyridazin-3-yl]-2-hydroxyphenyl]-2-hydroxyphenyl]pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyridine-3-carbonitrile has a molecular weight of 1016.19 g/mol, XLogP of 5.18, 9 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-amino-6-[3-[3-[6-amino-5-[(5R)-5-methyl-4-[2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]prop-1-ynyl]-4-pyridinyl]-1,4-diazepan-1-yl]pyridazin-3-yl]-2-hydroxyphenyl]-2-hydroxyphenyl]pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyridine-3-carbonitrile is sourced from PubChem (CID 170628190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).