2-[6-amino-5-[8-[6-(piperidin-4-ylmethoxy)-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol

C27H33N7O2 — CID 163401080

IUPAC2-[6-amino-5-[8-[6-(piperidin-4-ylmethoxy)-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
SMILESNc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1ccc(OCC2CCNCC2)nc1
InChIInChI=1S/C27H33N7O2/c28-27-24(13-23(31-32-27)22-3-1-2-4-25(22)35)33-15-20-5-6-21(16-33)34(20)19-7-8-26(30-14-19)36-17-18-9-11-29-12-10-18/h1-4,7-8,13-14,18,20-21,29,35H,5-6,9-12,15-17H2,(H2,28,32)
InChIKeyMUJSDTSHZFVSHQ-UHFFFAOYSA-N
MW487.61 g/mol
LogP3.06
Rot. Bonds6

About 2-[6-amino-5-[8-[6-(piperidin-4-ylmethoxy)-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[8-[6-(piperidin-4-ylmethoxy)-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (PubChem CID 163401080) has the molecular formula C27H33N7O2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 2-[6-amino-5-[8-[6-(piperidin-4-ylmethoxy)-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[6-amino-5-[8-[6-(piperidin-4-ylmethoxy)-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
PubChem CID163401080
Molecular FormulaC27H33N7O2
Molecular Weight487.61 g/mol
Exact Mass487.27
IUPAC Name2-[6-amino-5-[8-[6-(piperidin-4-ylmethoxy)-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
SMILESNc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1ccc(OCC2CCNCC2)nc1
InChIInChI=1S/C27H33N7O2/c28-27-24(13-23(31-32-27)22-3-1-2-4-25(22)35)33-15-20-5-6-21(16-33)34(20)19-7-8-26(30-14-19)36-17-18-9-11-29-12-10-18/h1-4,7-8,13-14,18,20-21,29,35H,5-6,9-12,15-17H2,(H2,28,32)
InChIKeyMUJSDTSHZFVSHQ-UHFFFAOYSA-N
XLogP3.06
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[8-[6-(piperidin-4-ylmethoxy)-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?
The IUPAC name of 2-[6-amino-5-[8-[6-(piperidin-4-ylmethoxy)-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (CID 163401080) is 2-[6-amino-5-[8-[6-(piperidin-4-ylmethoxy)-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[6-amino-5-[8-[6-(piperidin-4-ylmethoxy)-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?
The canonical SMILES for 2-[6-amino-5-[8-[6-(piperidin-4-ylmethoxy)-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol is Nc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1ccc(OCC2CCNCC2)nc1.
What is the InChIKey of 2-[6-amino-5-[8-[6-(piperidin-4-ylmethoxy)-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?
The InChIKey is MUJSDTSHZFVSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2/c28-27-24(13-23(31-32-27)22-3-1-2-4-25(22)35)33-15-20-5-6-21(16-33)34(20)19-7-8-26(30-14-19)36-17-18-9-11-29-12-10-18/h1-4,7-8,13-14,18,20-21,29,35H,5-6,9-12,15-17H2,(H2,28,32).
What are the key properties of 2-[6-amino-5-[8-[6-(piperidin-4-ylmethoxy)-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?
2-[6-amino-5-[8-[6-(piperidin-4-ylmethoxy)-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol has a molecular weight of 487.61 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-[8-[6-(piperidin-4-ylmethoxy)-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 163401080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).