1-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]prop-2-ynyl]-6,6-dimethylazepane-3,4-diol

C32H39N7O3 — CID 167467002

About 1-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]prop-2-ynyl]-6,6-dimethylazepane-3,4-diol

1-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]prop-2-ynyl]-6,6-dimethylazepane-3,4-diol (PubChem CID 167467002) has the molecular formula C32H39N7O3 and a molecular weight of 569.71 g/mol. Its IUPAC name is 1-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]prop-2-ynyl]-6,6-dimethylazepane-3,4-diol.

Molecular Properties

• Compound Name: 1-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]prop-2-ynyl]-6,6-dimethylazepane-3,4-diol
• PubChem CID: 167467002
• Molecular Formula: C32H39N7O3
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.31
• IUPAC Name: 1-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]prop-2-ynyl]-6,6-dimethylazepane-3,4-diol
• SMILES: CC1(C)CC(O)C(O)CN(CC#Cc2cc(N3C4CCC3CN(c3cc(-c5ccccc5O)nnc3N)C4)ccn2)C1
• InChI: InChI=1S/C32H39N7O3/c1-32(2)16-29(41)30(42)19-37(20-32)13-5-6-21-14-22(11-12-34-21)39-23-9-10-24(39)18-38(17-23)27-15-26(35-36-31(27)33)25-7-3-4-8-28(25)40/h3-4,7-8,11-12,14-15,23-24,29-30,40-42H,9-10,13,16-20H2,1-2H3,(H2,33,36)
• InChIKey: NEYMGMSTHZDEES-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 135.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]prop-2-ynyl]-6,6-dimethylazepane-3,4-diol?

The IUPAC name of 1-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]prop-2-ynyl]-6,6-dimethylazepane-3,4-diol (CID 167467002) is 1-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]prop-2-ynyl]-6,6-dimethylazepane-3,4-diol.

What is the SMILES notation for 1-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]prop-2-ynyl]-6,6-dimethylazepane-3,4-diol?

The canonical SMILES for 1-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]prop-2-ynyl]-6,6-dimethylazepane-3,4-diol is CC1(C)CC(O)C(O)CN(CC#Cc2cc(N3C4CCC3CN(c3cc(-c5ccccc5O)nnc3N)C4)ccn2)C1.

What is the InChIKey of 1-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]prop-2-ynyl]-6,6-dimethylazepane-3,4-diol?

The InChIKey is NEYMGMSTHZDEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O3/c1-32(2)16-29(41)30(42)19-37(20-32)13-5-6-21-14-22(11-12-34-21)39-23-9-10-24(39)18-38(17-23)27-15-26(35-36-31(27)33)25-7-3-4-8-28(25)40/h3-4,7-8,11-12,14-15,23-24,29-30,40-42H,9-10,13,16-20H2,1-2H3,(H2,33,36).

What are the key properties of 1-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]prop-2-ynyl]-6,6-dimethylazepane-3,4-diol?

1-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]prop-2-ynyl]-6,6-dimethylazepane-3,4-diol has a molecular weight of 569.71 g/mol, XLogP of 2.49, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]prop-2-ynyl]-6,6-dimethylazepane-3,4-diol is sourced from PubChem (CID 167467002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).