6-chloro-4-[8-[2-[3-(2-methylpropoxy)propoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine

C22H31ClN6O2 — CID 146340062

IUPAC6-chloro-4-[8-[2-[3-(2-methylpropoxy)propoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine
SMILESCC(C)COCCCOc1cc(N2C3CCC2CN(c2cc(Cl)nnc2N)C3)ccn1
InChIInChI=1S/C22H31ClN6O2/c1-15(2)14-30-8-3-9-31-21-10-16(6-7-25-21)29-17-4-5-18(29)13-28(12-17)19-11-20(23)26-27-22(19)24/h6-7,10-11,15,17-18H,3-5,8-9,12-14H2,1-2H3,(H2,24,27)
InChIKeyQUVCRNNEMWPXPD-UHFFFAOYSA-N
MW446.98 g/mol
LogP3.41
Rot. Bonds9

About 6-chloro-4-[8-[2-[3-(2-methylpropoxy)propoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine

6-chloro-4-[8-[2-[3-(2-methylpropoxy)propoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine (PubChem CID 146340062) has the molecular formula C22H31ClN6O2 and a molecular weight of 446.98 g/mol. Its IUPAC name is 6-chloro-4-[8-[2-[3-(2-methylpropoxy)propoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine.

Molecular Properties

Compound Name6-chloro-4-[8-[2-[3-(2-methylpropoxy)propoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine
PubChem CID146340062
Molecular FormulaC22H31ClN6O2
Molecular Weight446.98 g/mol
Exact Mass446.22
IUPAC Name6-chloro-4-[8-[2-[3-(2-methylpropoxy)propoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine
SMILESCC(C)COCCCOc1cc(N2C3CCC2CN(c2cc(Cl)nnc2N)C3)ccn1
InChIInChI=1S/C22H31ClN6O2/c1-15(2)14-30-8-3-9-31-21-10-16(6-7-25-21)29-17-4-5-18(29)13-28(12-17)19-11-20(23)26-27-22(19)24/h6-7,10-11,15,17-18H,3-5,8-9,12-14H2,1-2H3,(H2,24,27)
InChIKeyQUVCRNNEMWPXPD-UHFFFAOYSA-N
XLogP3.41
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[8-[2-[3-(2-methylpropoxy)propoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine?
The IUPAC name of 6-chloro-4-[8-[2-[3-(2-methylpropoxy)propoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine (CID 146340062) is 6-chloro-4-[8-[2-[3-(2-methylpropoxy)propoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine.
What is the SMILES notation for 6-chloro-4-[8-[2-[3-(2-methylpropoxy)propoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine?
The canonical SMILES for 6-chloro-4-[8-[2-[3-(2-methylpropoxy)propoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine is CC(C)COCCCOc1cc(N2C3CCC2CN(c2cc(Cl)nnc2N)C3)ccn1.
What is the InChIKey of 6-chloro-4-[8-[2-[3-(2-methylpropoxy)propoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine?
The InChIKey is QUVCRNNEMWPXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN6O2/c1-15(2)14-30-8-3-9-31-21-10-16(6-7-25-21)29-17-4-5-18(29)13-28(12-17)19-11-20(23)26-27-22(19)24/h6-7,10-11,15,17-18H,3-5,8-9,12-14H2,1-2H3,(H2,24,27).
What are the key properties of 6-chloro-4-[8-[2-[3-(2-methylpropoxy)propoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine?
6-chloro-4-[8-[2-[3-(2-methylpropoxy)propoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine has a molecular weight of 446.98 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[8-[2-[3-(2-methylpropoxy)propoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine is sourced from PubChem (CID 146340062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).