1-[1-[3-[[1-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-3-cyclopropylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione

C52H63N11O3 — CID 176563723

About 1-[1-[3-[[1-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-3-cyclopropylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione

1-[1-[3-[[1-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-3-cyclopropylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione (PubChem CID 176563723) has the molecular formula C52H63N11O3 and a molecular weight of 890.15 g/mol. Its IUPAC name is 1-[1-[3-[[1-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-3-cyclopropylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[1-[3-[[1-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-3-cyclopropylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 176563723
• Molecular Formula: C52H63N11O3
• Molecular Weight: 890.15 g/mol
• Exact Mass: 889.51
• IUPAC Name: 1-[1-[3-[[1-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-3-cyclopropylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione
• SMILES: Nc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1cccc(N2CCC(CN3CCC4(CCC(n5cc(C6CC6)c6cc(N7CCC(=O)NC7=O)cnc65)CC4)CC3)CC2)c1
• InChI: InChI=1S/C52H63N11O3/c53-49-46(28-45(56-57-49)42-6-1-2-7-47(42)64)60-31-39-10-11-40(32-60)63(39)38-5-3-4-37(26-38)59-21-14-34(15-22-59)30-58-24-19-52(20-25-58)17-12-36(13-18-52)62-33-44(35-8-9-35)43-27-41(29-54-50(43)62)61-23-16-48(65)55-51(61)66/h1-7,26-29,33-36,39-40,64H,8-25,30-32H2,(H2,53,57)(H,55,65,66)
• InChIKey: BRXVLCARTXBCMS-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 152.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.15
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[[1-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-3-cyclopropylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[1-[3-[[1-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-3-cyclopropylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione (CID 176563723) is 1-[1-[3-[[1-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-3-cyclopropylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[1-[3-[[1-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-3-cyclopropylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[1-[3-[[1-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-3-cyclopropylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione is Nc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1cccc(N2CCC(CN3CCC4(CCC(n5cc(C6CC6)c6cc(N7CCC(=O)NC7=O)cnc65)CC4)CC3)CC2)c1.

What is the InChIKey of 1-[1-[3-[[1-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-3-cyclopropylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?

The InChIKey is BRXVLCARTXBCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H63N11O3/c53-49-46(28-45(56-57-49)42-6-1-2-7-47(42)64)60-31-39-10-11-40(32-60)63(39)38-5-3-4-37(26-38)59-21-14-34(15-22-59)30-58-24-19-52(20-25-58)17-12-36(13-18-52)62-33-44(35-8-9-35)43-27-41(29-54-50(43)62)61-23-16-48(65)55-51(61)66/h1-7,26-29,33-36,39-40,64H,8-25,30-32H2,(H2,53,57)(H,55,65,66).

What are the key properties of 1-[1-[3-[[1-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-3-cyclopropylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?

1-[1-[3-[[1-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-3-cyclopropylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione has a molecular weight of 890.15 g/mol, XLogP of 8.08, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-[[1-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-3-cyclopropylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 176563723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).