2-[1-[3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-oxopropan-2-yl]-6-phenylpyridazin-3-one

C25H27N5O2 — CID 175651367

IUPAC2-[1-[3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-oxopropan-2-yl]-6-phenylpyridazin-3-one
SMILESCc1cccc(CN2CC3CC(C2)N3C(=O)C(C)n2nc(-c3ccccc3)ccc2=O)n1
InChIInChI=1S/C25H27N5O2/c1-17-7-6-10-20(26-17)14-28-15-21-13-22(16-28)29(21)25(32)18(2)30-24(31)12-11-23(27-30)19-8-4-3-5-9-19/h3-12,18,21-22H,13-16H2,1-2H3
InChIKeyQSGMGOXGUUIYRB-UHFFFAOYSA-N
MW429.52 g/mol
LogP2.66
Rot. Bonds5

About 2-[1-[3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-oxopropan-2-yl]-6-phenylpyridazin-3-one

2-[1-[3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-oxopropan-2-yl]-6-phenylpyridazin-3-one (PubChem CID 175651367) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[1-[3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-oxopropan-2-yl]-6-phenylpyridazin-3-one.

Molecular Properties

Compound Name2-[1-[3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-oxopropan-2-yl]-6-phenylpyridazin-3-one
PubChem CID175651367
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name2-[1-[3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-oxopropan-2-yl]-6-phenylpyridazin-3-one
SMILESCc1cccc(CN2CC3CC(C2)N3C(=O)C(C)n2nc(-c3ccccc3)ccc2=O)n1
InChIInChI=1S/C25H27N5O2/c1-17-7-6-10-20(26-17)14-28-15-21-13-22(16-28)29(21)25(32)18(2)30-24(31)12-11-23(27-30)19-8-4-3-5-9-19/h3-12,18,21-22H,13-16H2,1-2H3
InChIKeyQSGMGOXGUUIYRB-UHFFFAOYSA-N
XLogP2.66
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[1-[3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-oxopropan-2-yl]-6-phenylpyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-oxopropan-2-yl]-6-phenylpyridazin-3-one?
The IUPAC name of 2-[1-[3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-oxopropan-2-yl]-6-phenylpyridazin-3-one (CID 175651367) is 2-[1-[3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-oxopropan-2-yl]-6-phenylpyridazin-3-one.
What is the SMILES notation for 2-[1-[3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-oxopropan-2-yl]-6-phenylpyridazin-3-one?
The canonical SMILES for 2-[1-[3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-oxopropan-2-yl]-6-phenylpyridazin-3-one is Cc1cccc(CN2CC3CC(C2)N3C(=O)C(C)n2nc(-c3ccccc3)ccc2=O)n1.
What is the InChIKey of 2-[1-[3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-oxopropan-2-yl]-6-phenylpyridazin-3-one?
The InChIKey is QSGMGOXGUUIYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-17-7-6-10-20(26-17)14-28-15-21-13-22(16-28)29(21)25(32)18(2)30-24(31)12-11-23(27-30)19-8-4-3-5-9-19/h3-12,18,21-22H,13-16H2,1-2H3.
What are the key properties of 2-[1-[3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-oxopropan-2-yl]-6-phenylpyridazin-3-one?
2-[1-[3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-oxopropan-2-yl]-6-phenylpyridazin-3-one has a molecular weight of 429.52 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-oxopropan-2-yl]-6-phenylpyridazin-3-one is sourced from PubChem (CID 175651367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).