2-[8-[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol

C27H31N5O2 — CID 168845887

IUPAC2-[8-[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol
SMILESCOc1cc(-c2ccc(-c3cc4c(nn3)N(C3C[C@H]5CCC[C@@H](C3)N5)CCC4)c(O)c2)ccn1
InChIInChI=1S/C27H31N5O2/c1-34-26-14-18(9-10-28-26)17-7-8-23(25(33)13-17)24-12-19-4-3-11-32(27(19)31-30-24)22-15-20-5-2-6-21(16-22)29-20/h7-10,12-14,20-22,29,33H,2-6,11,15-16H2,1H3/t20-,21+,22?
InChIKeyFQBUVHQXFDHZAN-CBQGHPETSA-N
MW457.58 g/mol
LogP4.35
Rot. Bonds4

About 2-[8-[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol

2-[8-[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol (PubChem CID 168845887) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 2-[8-[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol.

Molecular Properties

Compound Name2-[8-[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol
PubChem CID168845887
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name2-[8-[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol
SMILESCOc1cc(-c2ccc(-c3cc4c(nn3)N(C3C[C@H]5CCC[C@@H](C3)N5)CCC4)c(O)c2)ccn1
InChIInChI=1S/C27H31N5O2/c1-34-26-14-18(9-10-28-26)17-7-8-23(25(33)13-17)24-12-19-4-3-11-32(27(19)31-30-24)22-15-20-5-2-6-21(16-22)29-20/h7-10,12-14,20-22,29,33H,2-6,11,15-16H2,1H3/t20-,21+,22?
InChIKeyFQBUVHQXFDHZAN-CBQGHPETSA-N
XLogP4.35
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[8-[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol?
The IUPAC name of 2-[8-[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol (CID 168845887) is 2-[8-[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol.
What is the SMILES notation for 2-[8-[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol?
The canonical SMILES for 2-[8-[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol is COc1cc(-c2ccc(-c3cc4c(nn3)N(C3C[C@H]5CCC[C@@H](C3)N5)CCC4)c(O)c2)ccn1.
What is the InChIKey of 2-[8-[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol?
The InChIKey is FQBUVHQXFDHZAN-CBQGHPETSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-34-26-14-18(9-10-28-26)17-7-8-23(25(33)13-17)24-12-19-4-3-11-32(27(19)31-30-24)22-15-20-5-2-6-21(16-22)29-20/h7-10,12-14,20-22,29,33H,2-6,11,15-16H2,1H3/t20-,21+,22?.
What are the key properties of 2-[8-[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol?
2-[8-[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol has a molecular weight of 457.58 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol is sourced from PubChem (CID 168845887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).