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

C24H32N4O — CID 175884206

IUPAC(3aR,6aS)-2-[dideuterio(oxan-4-yl)methyl]-N-(4-methyl-6-phenylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILES[2H]C([2H])(C1CCOCC1)N1C[C@H]2CC(Nc3nnc(-c4ccccc4)cc3C)C[C@H]2C1
InChIInChI=1S/C24H32N4O/c1-17-11-23(19-5-3-2-4-6-19)26-27-24(17)25-22-12-20-15-28(16-21(20)13-22)14-18-7-9-29-10-8-18/h2-6,11,18,20-22H,7-10,12-16H2,1H3,(H,25,27)/t20-,21+,22?/i14D2
InChIKeyOYYNRROHHIKKRT-OPGWLABISA-N
MW394.56 g/mol
LogP4.00
Rot. Bonds5

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

(3aR,6aS)-2-[dideuterio(oxan-4-yl)methyl]-N-(4-methyl-6-phenylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (PubChem CID 175884206) has the molecular formula C24H32N4O and a molecular weight of 394.56 g/mol. Its IUPAC name is (3aR,6aS)-2-[dideuterio(oxan-4-yl)methyl]-N-(4-methyl-6-phenylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.

Molecular Properties

Compound Name(3aR,6aS)-2-[dideuterio(oxan-4-yl)methyl]-N-(4-methyl-6-phenylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
PubChem CID175884206
Molecular FormulaC24H32N4O
Molecular Weight394.56 g/mol
Exact Mass394.27
IUPAC Name(3aR,6aS)-2-[dideuterio(oxan-4-yl)methyl]-N-(4-methyl-6-phenylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILES[2H]C([2H])(C1CCOCC1)N1C[C@H]2CC(Nc3nnc(-c4ccccc4)cc3C)C[C@H]2C1
InChIInChI=1S/C24H32N4O/c1-17-11-23(19-5-3-2-4-6-19)26-27-24(17)25-22-12-20-15-28(16-21(20)13-22)14-18-7-9-29-10-8-18/h2-6,11,18,20-22H,7-10,12-16H2,1H3,(H,25,27)/t20-,21+,22?/i14D2
InChIKeyOYYNRROHHIKKRT-OPGWLABISA-N
XLogP4.00
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3aR,6aS)-N-[4-cyclobutyl-6-(5-fluoro-2-methylphenyl)pyridazin-3-yl]-2-[dideuterio(oxan-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 175884294
(3aS,6aR)-2-[dideuterio(oxan-4-yl)methyl]-N-[6-(2,5-difluorophenyl)-5-methyl-4-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 175884193
2-[dideuterio-(3,3-dimethyloxan-4-yl)methyl]-N-[4-methyl-6-[4-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 169222048
(3aR,6aS)-2-[dideuterio(oxan-4-yl)methyl]-N-[6-[4-(difluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 175998588
(3aS,6aS)-N-[6-(2,4-dimethylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 156899147
(3aR,6aS)-2-[dideuterio(oxan-4-yl)methyl]-N-[6-[4-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 175998619
(3aS,6aR)-2-[dideuterio(oxepan-4-yl)methyl]-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 175998621
N-[6-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 168795278
N-[6-(4-methoxyphenyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 162451720
N-[6-(5-fluoro-2-methylphenyl)-4-methylsulfonylpyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 167431515
(3aS,6aS)-N-[4-methoxy-6-(2-methylindazol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 167431504
(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

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[dideuterio(oxan-4-yl)methyl]-N-(4-methyl-6-phenylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The IUPAC name of (3aR,6aS)-2-[dideuterio(oxan-4-yl)methyl]-N-(4-methyl-6-phenylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (CID 175884206) is (3aR,6aS)-2-[dideuterio(oxan-4-yl)methyl]-N-(4-methyl-6-phenylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.
What is the SMILES notation for (3aR,6aS)-2-[dideuterio(oxan-4-yl)methyl]-N-(4-methyl-6-phenylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The canonical SMILES for (3aR,6aS)-2-[dideuterio(oxan-4-yl)methyl]-N-(4-methyl-6-phenylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is [2H]C([2H])(C1CCOCC1)N1C[C@H]2CC(Nc3nnc(-c4ccccc4)cc3C)C[C@H]2C1.
What is the InChIKey of (3aR,6aS)-2-[dideuterio(oxan-4-yl)methyl]-N-(4-methyl-6-phenylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The InChIKey is OYYNRROHHIKKRT-OPGWLABISA-N. The full InChI is InChI=1S/C24H32N4O/c1-17-11-23(19-5-3-2-4-6-19)26-27-24(17)25-22-12-20-15-28(16-21(20)13-22)14-18-7-9-29-10-8-18/h2-6,11,18,20-22H,7-10,12-16H2,1H3,(H,25,27)/t20-,21+,22?/i14D2.
What are the key properties of (3aR,6aS)-2-[dideuterio(oxan-4-yl)methyl]-N-(4-methyl-6-phenylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
(3aR,6aS)-2-[dideuterio(oxan-4-yl)methyl]-N-(4-methyl-6-phenylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine has a molecular weight of 394.56 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[dideuterio(oxan-4-yl)methyl]-N-(4-methyl-6-phenylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is sourced from PubChem (CID 175884206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).