4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine

C25H29N5O2 — CID 176564021

IUPAC4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine
SMILESCOCOc1ccccc1-c1cc(N2CC3CCC(C2)N3Cc2ccccc2)c(N)nn1
InChIInChI=1S/C25H29N5O2/c1-31-17-32-24-10-6-5-9-21(24)22-13-23(25(26)28-27-22)29-15-19-11-12-20(16-29)30(19)14-18-7-3-2-4-8-18/h2-10,13,19-20H,11-12,14-17H2,1H3,(H2,26,28)
InChIKeyDZPZUALWEZQCBR-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.56
Rot. Bonds7

About 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine

4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine (PubChem CID 176564021) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine.

Molecular Properties

Compound Name4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine
PubChem CID176564021
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine
SMILESCOCOc1ccccc1-c1cc(N2CC3CCC(C2)N3Cc2ccccc2)c(N)nn1
InChIInChI=1S/C25H29N5O2/c1-31-17-32-24-10-6-5-9-21(24)22-13-23(25(26)28-27-22)29-15-19-11-12-20(16-29)30(19)14-18-7-3-2-4-8-18/h2-10,13,19-20H,11-12,14-17H2,1H3,(H2,26,28)
InChIKeyDZPZUALWEZQCBR-UHFFFAOYSA-N
XLogP3.56
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[4-[[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 177309508
4-[8-[2-[3-[(6-iodo-3-pyridinyl)oxy]cyclobutyl]oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine
CID 139530833
4-[(1R,5R)-8-[2-[3-[(6-iodo-3-pyridinyl)oxy]cyclobutyl]oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine
CID 153436949
3-[5-[3-[[4-[3-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-en-1-ol
CID 139531152
3-[4-[2-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-pyridinyl]prop-2-yn-1-ol
CID 167466984
2-[6-[4-[2-[3-[4-[3-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethyl]piperazin-1-yl]-3-pyridinyl]acetic acid
CID 139531136
2-[5-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-aminopyridazin-3-yl]phenol
CID 137029430
tert-butyl 7-[1-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 170624623
benzyl 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]piperidine-1-carboxylate
CID 176639362
2-[6-amino-5-[8-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
CID 137029391
tert-butyl 4-[3-[9-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]cyclobutyl]oxypiperidine-1-carboxylate
CID 168903011
benzyl 4-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidine-1-carboxylate
CID 166459641

Frequently Asked Questions

What is the IUPAC name of 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine?
The IUPAC name of 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine (CID 176564021) is 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine.
What is the SMILES notation for 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine?
The canonical SMILES for 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine is COCOc1ccccc1-c1cc(N2CC3CCC(C2)N3Cc2ccccc2)c(N)nn1.
What is the InChIKey of 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine?
The InChIKey is DZPZUALWEZQCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-31-17-32-24-10-6-5-9-21(24)22-13-23(25(26)28-27-22)29-15-19-11-12-20(16-29)30(19)14-18-7-3-2-4-8-18/h2-10,13,19-20H,11-12,14-17H2,1H3,(H2,26,28).
What are the key properties of 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine?
4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine has a molecular weight of 431.54 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine is sourced from PubChem (CID 176564021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).