2-[6-amino-5-[(1S,5R)-8-[3-(piperidin-4-ylamino)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol

C27H33N7O — CID 170624837

IUPAC2-[6-amino-5-[(1S,5R)-8-[3-(piperidin-4-ylamino)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
SMILESNc1nnc(-c2ccccc2O)cc1N1C[C@H]2CC[C@@H](C1)N2c1cccc(NC2CCNCC2)c1
InChIInChI=1S/C27H33N7O/c28-27-25(15-24(31-32-27)23-6-1-2-7-26(23)35)33-16-21-8-9-22(17-33)34(21)20-5-3-4-19(14-20)30-18-10-12-29-13-11-18/h1-7,14-15,18,21-22,29-30,35H,8-13,16-17H2,(H2,28,32)/t21-,22+
InChIKeyOJMSRZZZOIRXHN-SZPZYZBQSA-N
MW471.61 g/mol
LogP3.45
Rot. Bonds5

About 2-[6-amino-5-[(1S,5R)-8-[3-(piperidin-4-ylamino)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[(1S,5R)-8-[3-(piperidin-4-ylamino)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (PubChem CID 170624837) has the molecular formula C27H33N7O and a molecular weight of 471.61 g/mol. Its IUPAC name is 2-[6-amino-5-[(1S,5R)-8-[3-(piperidin-4-ylamino)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[6-amino-5-[(1S,5R)-8-[3-(piperidin-4-ylamino)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
PubChem CID170624837
Molecular FormulaC27H33N7O
Molecular Weight471.61 g/mol
Exact Mass471.27
IUPAC Name2-[6-amino-5-[(1S,5R)-8-[3-(piperidin-4-ylamino)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
SMILESNc1nnc(-c2ccccc2O)cc1N1C[C@H]2CC[C@@H](C1)N2c1cccc(NC2CCNCC2)c1
InChIInChI=1S/C27H33N7O/c28-27-25(15-24(31-32-27)23-6-1-2-7-26(23)35)33-16-21-8-9-22(17-33)34(21)20-5-3-4-19(14-20)30-18-10-12-29-13-11-18/h1-7,14-15,18,21-22,29-30,35H,8-13,16-17H2,(H2,28,32)/t21-,22+
InChIKeyOJMSRZZZOIRXHN-SZPZYZBQSA-N
XLogP3.45
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[6-amino-5-[(1S,5R)-8-[3-(piperidin-4-ylamino)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol with MolForge

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Related Compounds

2-[6-amino-5-[8-[3-(piperazin-1-ylmethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol;hydrobromide
CID 164578458
2-[6-amino-5-[8-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
CID 137029391
2-[6-amino-5-[8-(3-pyridin-4-yloxyphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
CID 164578500
2-[6-amino-5-[8-(5-fluoro-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
CID 137277875
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
2-[6-amino-5-[8-[2-(2-piperazin-1-ylethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
CID 139531002
2-[6-amino-5-[4-[[4-(pyrrolidin-3-ylamino)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl]phenol
CID 177309439
benzyl 4-[[3-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperazine-1-carboxylate
CID 170625891
2-amino-1-[4-[2-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]ethyl]piperazin-1-yl]ethanone
CID 164578455
2-[6-amino-5-[8-[2-(4-hydroxybut-1-ynyl)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
CID 167467170
methyl 3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutane-1-carboxylate
CID 176639266
2-[6-amino-5-[8-(3-chloro-6-methyl-1,6-dihydropyridazin-5-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
CID 167467133

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[(1S,5R)-8-[3-(piperidin-4-ylamino)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?
The IUPAC name of 2-[6-amino-5-[(1S,5R)-8-[3-(piperidin-4-ylamino)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (CID 170624837) is 2-[6-amino-5-[(1S,5R)-8-[3-(piperidin-4-ylamino)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[6-amino-5-[(1S,5R)-8-[3-(piperidin-4-ylamino)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?
The canonical SMILES for 2-[6-amino-5-[(1S,5R)-8-[3-(piperidin-4-ylamino)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol is Nc1nnc(-c2ccccc2O)cc1N1C[C@H]2CC[C@@H](C1)N2c1cccc(NC2CCNCC2)c1.
What is the InChIKey of 2-[6-amino-5-[(1S,5R)-8-[3-(piperidin-4-ylamino)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?
The InChIKey is OJMSRZZZOIRXHN-SZPZYZBQSA-N. The full InChI is InChI=1S/C27H33N7O/c28-27-25(15-24(31-32-27)23-6-1-2-7-26(23)35)33-16-21-8-9-22(17-33)34(21)20-5-3-4-19(14-20)30-18-10-12-29-13-11-18/h1-7,14-15,18,21-22,29-30,35H,8-13,16-17H2,(H2,28,32)/t21-,22+.
What are the key properties of 2-[6-amino-5-[(1S,5R)-8-[3-(piperidin-4-ylamino)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?
2-[6-amino-5-[(1S,5R)-8-[3-(piperidin-4-ylamino)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol has a molecular weight of 471.61 g/mol, XLogP of 3.45, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-[(1S,5R)-8-[3-(piperidin-4-ylamino)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 170624837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).