(3aR,6aS)-N-[6-(1,4-dimethylpyrazol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

C22H32N6O — CID 138578957

IUPAC(3aR,6aS)-N-[6-(1,4-dimethylpyrazol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESCc1cnn(C)c1-c1ccc(NC2C[C@@H]3CN(CC4CCOCC4)C[C@@H]3C2)nn1
InChIInChI=1S/C22H32N6O/c1-15-11-23-27(2)22(15)20-3-4-21(26-25-20)24-19-9-17-13-28(14-18(17)10-19)12-16-5-7-29-8-6-16/h3-4,11,16-19H,5-10,12-14H2,1-2H3,(H,24,26)/t17-,18+,19?
InChIKeySSUVMUJKRAYCIC-DFNIBXOVSA-N
MW396.54 g/mol
LogP2.73
Rot. Bonds5

About (3aR,6aS)-N-[6-(1,4-dimethylpyrazol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

(3aR,6aS)-N-[6-(1,4-dimethylpyrazol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (PubChem CID 138578957) has the molecular formula C22H32N6O and a molecular weight of 396.54 g/mol. Its IUPAC name is (3aR,6aS)-N-[6-(1,4-dimethylpyrazol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.

Molecular Properties

Compound Name(3aR,6aS)-N-[6-(1,4-dimethylpyrazol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
PubChem CID138578957
Molecular FormulaC22H32N6O
Molecular Weight396.54 g/mol
Exact Mass396.26
IUPAC Name(3aR,6aS)-N-[6-(1,4-dimethylpyrazol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESCc1cnn(C)c1-c1ccc(NC2C[C@@H]3CN(CC4CCOCC4)C[C@@H]3C2)nn1
InChIInChI=1S/C22H32N6O/c1-15-11-23-27(2)22(15)20-3-4-21(26-25-20)24-19-9-17-13-28(14-18(17)10-19)12-16-5-7-29-8-6-16/h3-4,11,16-19H,5-10,12-14H2,1-2H3,(H,24,26)/t17-,18+,19?
InChIKeySSUVMUJKRAYCIC-DFNIBXOVSA-N
XLogP2.73
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,6aS)-N-[6-(1,4-dimethylpyrazol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-N-[6-(1,4-dimethylpyrazol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The IUPAC name of (3aR,6aS)-N-[6-(1,4-dimethylpyrazol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (CID 138578957) is (3aR,6aS)-N-[6-(1,4-dimethylpyrazol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.
What is the SMILES notation for (3aR,6aS)-N-[6-(1,4-dimethylpyrazol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The canonical SMILES for (3aR,6aS)-N-[6-(1,4-dimethylpyrazol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is Cc1cnn(C)c1-c1ccc(NC2C[C@@H]3CN(CC4CCOCC4)C[C@@H]3C2)nn1.
What is the InChIKey of (3aR,6aS)-N-[6-(1,4-dimethylpyrazol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The InChIKey is SSUVMUJKRAYCIC-DFNIBXOVSA-N. The full InChI is InChI=1S/C22H32N6O/c1-15-11-23-27(2)22(15)20-3-4-21(26-25-20)24-19-9-17-13-28(14-18(17)10-19)12-16-5-7-29-8-6-16/h3-4,11,16-19H,5-10,12-14H2,1-2H3,(H,24,26)/t17-,18+,19?.
What are the key properties of (3aR,6aS)-N-[6-(1,4-dimethylpyrazol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
(3aR,6aS)-N-[6-(1,4-dimethylpyrazol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine has a molecular weight of 396.54 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-N-[6-(1,4-dimethylpyrazol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is sourced from PubChem (CID 138578957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).