4-[3-[(1S,5R)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]-N-[1-[1-[(3R)-2-hydroxy-6-oxopiperidin-3-yl]-2,3-dihydroindol-4-yl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide

C47H58N10O6 — CID 174364884

About 4-[3-[(1S,5R)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]-N-[1-[1-[(3R)-2-hydroxy-6-oxopiperidin-3-yl]-2,3-dihydroindol-4-yl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide

4-[3-[(1S,5R)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]-N-[1-[1-[(3R)-2-hydroxy-6-oxopiperidin-3-yl]-2,3-dihydroindol-4-yl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide (PubChem CID 174364884) has the molecular formula C47H58N10O6 and a molecular weight of 859.05 g/mol. Its IUPAC name is 4-[3-[(1S,5R)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]-N-[1-[1-[(3R)-2-hydroxy-6-oxopiperidin-3-yl]-2,3-dihydroindol-4-yl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[(1S,5R)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]-N-[1-[1-[(3R)-2-hydroxy-6-oxopiperidin-3-yl]-2,3-dihydroindol-4-yl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide
• PubChem CID: 174364884
• Molecular Formula: C47H58N10O6
• Molecular Weight: 859.05 g/mol
• Exact Mass: 858.45
• IUPAC Name: 4-[3-[(1S,5R)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]-N-[1-[1-[(3R)-2-hydroxy-6-oxopiperidin-3-yl]-2,3-dihydroindol-4-yl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide
• SMILES: CN(C(=O)N1CCC(Oc2cccc(N3[C@@H]4COC[C@H]3CN(c3cc(-c5ccccc5O)nnc3N)C4)c2)CC1)C1CCN(c2cccc3c2CCN3[C@@H]2CCC(=O)NC2O)CC1
• InChI: InChI=1S/C47H58N10O6/c1-52(30-14-19-53(20-15-30)39-9-5-10-40-37(39)18-23-56(40)41-12-13-44(59)49-46(41)60)47(61)54-21-16-34(17-22-54)63-35-7-4-6-31(24-35)57-32-26-55(27-33(57)29-62-28-32)42-25-38(50-51-45(42)48)36-8-2-3-11-43(36)58/h2-11,24-25,30,32-34,41,46,58,60H,12-23,26-29H2,1H3,(H2,48,51)(H,49,59)/t32-,33+,41-,46?/m1/s1
• InChIKey: KJZALRGTADFMSB-BXUQLCGDSA-N
• XLogP: 4.05
• TPSA: 176.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.05
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1S,5R)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]-N-[1-[1-[(3R)-2-hydroxy-6-oxopiperidin-3-yl]-2,3-dihydroindol-4-yl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide?

The IUPAC name of 4-[3-[(1S,5R)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]-N-[1-[1-[(3R)-2-hydroxy-6-oxopiperidin-3-yl]-2,3-dihydroindol-4-yl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide (CID 174364884) is 4-[3-[(1S,5R)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]-N-[1-[1-[(3R)-2-hydroxy-6-oxopiperidin-3-yl]-2,3-dihydroindol-4-yl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide.

What is the SMILES notation for 4-[3-[(1S,5R)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]-N-[1-[1-[(3R)-2-hydroxy-6-oxopiperidin-3-yl]-2,3-dihydroindol-4-yl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide?

The canonical SMILES for 4-[3-[(1S,5R)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]-N-[1-[1-[(3R)-2-hydroxy-6-oxopiperidin-3-yl]-2,3-dihydroindol-4-yl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide is CN(C(=O)N1CCC(Oc2cccc(N3[C@@H]4COC[C@H]3CN(c3cc(-c5ccccc5O)nnc3N)C4)c2)CC1)C1CCN(c2cccc3c2CCN3[C@@H]2CCC(=O)NC2O)CC1.

What is the InChIKey of 4-[3-[(1S,5R)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]-N-[1-[1-[(3R)-2-hydroxy-6-oxopiperidin-3-yl]-2,3-dihydroindol-4-yl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide?

The InChIKey is KJZALRGTADFMSB-BXUQLCGDSA-N. The full InChI is InChI=1S/C47H58N10O6/c1-52(30-14-19-53(20-15-30)39-9-5-10-40-37(39)18-23-56(40)41-12-13-44(59)49-46(41)60)47(61)54-21-16-34(17-22-54)63-35-7-4-6-31(24-35)57-32-26-55(27-33(57)29-62-28-32)42-25-38(50-51-45(42)48)36-8-2-3-11-43(36)58/h2-11,24-25,30,32-34,41,46,58,60H,12-23,26-29H2,1H3,(H2,48,51)(H,49,59)/t32-,33+,41-,46?/m1/s1.

What are the key properties of 4-[3-[(1S,5R)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]-N-[1-[1-[(3R)-2-hydroxy-6-oxopiperidin-3-yl]-2,3-dihydroindol-4-yl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide?

4-[3-[(1S,5R)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]-N-[1-[1-[(3R)-2-hydroxy-6-oxopiperidin-3-yl]-2,3-dihydroindol-4-yl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide has a molecular weight of 859.05 g/mol, XLogP of 4.05, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(1S,5R)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]-N-[1-[1-[(3R)-2-hydroxy-6-oxopiperidin-3-yl]-2,3-dihydroindol-4-yl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 174364884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).