(1R,5R)-3-[6-(3-methylphenyl)pyridazin-3-yl]-3,6-diazabicyclo[3.2.0]heptane

C16H18N4 — CID 57467058

IUPAC(1R,5R)-3-[6-(3-methylphenyl)pyridazin-3-yl]-3,6-diazabicyclo[3.2.0]heptane
SMILESCc1cccc(-c2ccc(N3C[C@H]4CN[C@H]4C3)nn2)c1
InChIInChI=1S/C16H18N4/c1-11-3-2-4-12(7-11)14-5-6-16(19-18-14)20-9-13-8-17-15(13)10-20/h2-7,13,15,17H,8-10H2,1H3/t13-,15+/m1/s1
InChIKeyTXLNPTNDDFTKGI-HIFRSBDPSA-N
MW266.35 g/mol
LogP1.86
Rot. Bonds2

About (1R,5R)-3-[6-(3-methylphenyl)pyridazin-3-yl]-3,6-diazabicyclo[3.2.0]heptane

(1R,5R)-3-[6-(3-methylphenyl)pyridazin-3-yl]-3,6-diazabicyclo[3.2.0]heptane (PubChem CID 57467058) has the molecular formula C16H18N4 and a molecular weight of 266.35 g/mol. Its IUPAC name is (1R,5R)-3-[6-(3-methylphenyl)pyridazin-3-yl]-3,6-diazabicyclo[3.2.0]heptane.

Molecular Properties

Compound Name(1R,5R)-3-[6-(3-methylphenyl)pyridazin-3-yl]-3,6-diazabicyclo[3.2.0]heptane
PubChem CID57467058
Molecular FormulaC16H18N4
Molecular Weight266.35 g/mol
Exact Mass266.15
IUPAC Name(1R,5R)-3-[6-(3-methylphenyl)pyridazin-3-yl]-3,6-diazabicyclo[3.2.0]heptane
SMILESCc1cccc(-c2ccc(N3C[C@H]4CN[C@H]4C3)nn2)c1
InChIInChI=1S/C16H18N4/c1-11-3-2-4-12(7-11)14-5-6-16(19-18-14)20-9-13-8-17-15(13)10-20/h2-7,13,15,17H,8-10H2,1H3/t13-,15+/m1/s1
InChIKeyTXLNPTNDDFTKGI-HIFRSBDPSA-N
XLogP1.86
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-(3-methylphenyl)pyridazin-3-yl]pyrrolidin-3-ol
CID 56770780
[1-[6-(3-methylphenyl)pyridazin-3-yl]pyrrolidin-3-yl]methanol
CID 116972855
3-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]phenol
CID 56670530
2-methyl-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 67162119
5,5-dimethyl-2-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium iodide
CID 56667084
(3R)-N-butyl-1-[6-(3-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 93055886
N-butan-2-yl-1-[6-(3-methylphenyl)pyridazin-3-yl]piperidine-4-carboxamide
CID 53025183
N-[(3-methylphenyl)methyl]-1-[6-(3-methylphenyl)pyridazin-3-yl]piperidine-4-carboxamide
CID 53025243
N-[(1R)-1-(4-methylphenyl)ethyl]-1-[6-(3-methylphenyl)pyridazin-3-yl]piperidine-4-carboxamide
CID 93056018
(3S)-N-[(4-methylphenyl)methyl]-1-[6-(3-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 93056001
1-[6-(3-methylphenyl)pyridazin-3-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide
CID 53025138
(3R)-N-(4-bromo-3-methylphenyl)-1-[6-(3-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 93055955

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-3-[6-(3-methylphenyl)pyridazin-3-yl]-3,6-diazabicyclo[3.2.0]heptane?
The IUPAC name of (1R,5R)-3-[6-(3-methylphenyl)pyridazin-3-yl]-3,6-diazabicyclo[3.2.0]heptane (CID 57467058) is (1R,5R)-3-[6-(3-methylphenyl)pyridazin-3-yl]-3,6-diazabicyclo[3.2.0]heptane.
What is the SMILES notation for (1R,5R)-3-[6-(3-methylphenyl)pyridazin-3-yl]-3,6-diazabicyclo[3.2.0]heptane?
The canonical SMILES for (1R,5R)-3-[6-(3-methylphenyl)pyridazin-3-yl]-3,6-diazabicyclo[3.2.0]heptane is Cc1cccc(-c2ccc(N3C[C@H]4CN[C@H]4C3)nn2)c1.
What is the InChIKey of (1R,5R)-3-[6-(3-methylphenyl)pyridazin-3-yl]-3,6-diazabicyclo[3.2.0]heptane?
The InChIKey is TXLNPTNDDFTKGI-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H18N4/c1-11-3-2-4-12(7-11)14-5-6-16(19-18-14)20-9-13-8-17-15(13)10-20/h2-7,13,15,17H,8-10H2,1H3/t13-,15+/m1/s1.
What are the key properties of (1R,5R)-3-[6-(3-methylphenyl)pyridazin-3-yl]-3,6-diazabicyclo[3.2.0]heptane?
(1R,5R)-3-[6-(3-methylphenyl)pyridazin-3-yl]-3,6-diazabicyclo[3.2.0]heptane has a molecular weight of 266.35 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-3-[6-(3-methylphenyl)pyridazin-3-yl]-3,6-diazabicyclo[3.2.0]heptane is sourced from PubChem (CID 57467058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).