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

C28H38N6O — CID 171600835

IUPAC(3aR,6aS)-2-[dideuterio-(2,2-dimethyloxan-4-yl)methyl]-N-[6-(2,4-dimethylindazol-5-yl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILES[2H]C([2H])(C1CCOC(C)(C)C1)N1C[C@H]2CC(Nc3ccc(-c4ccc5nn(C)cc5c4C)nn3)C[C@H]2C1
InChIInChI=1S/C28H38N6O/c1-18-23(5-6-26-24(18)17-33(4)32-26)25-7-8-27(31-30-25)29-22-11-20-15-34(16-21(20)12-22)14-19-9-10-35-28(2,3)13-19/h5-8,17,19-22H,9-16H2,1-4H3,(H,29,31)/t19?,20-,21+,22?/i14D2
InChIKeySLMIKRMDMPTHTH-IHYNXKDBSA-N
MW476.67 g/mol
LogP4.67
Rot. Bonds5

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

(3aR,6aS)-2-[dideuterio-(2,2-dimethyloxan-4-yl)methyl]-N-[6-(2,4-dimethylindazol-5-yl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (PubChem CID 171600835) has the molecular formula C28H38N6O and a molecular weight of 476.67 g/mol. Its IUPAC name is (3aR,6aS)-2-[dideuterio-(2,2-dimethyloxan-4-yl)methyl]-N-[6-(2,4-dimethylindazol-5-yl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.

Molecular Properties

Compound Name(3aR,6aS)-2-[dideuterio-(2,2-dimethyloxan-4-yl)methyl]-N-[6-(2,4-dimethylindazol-5-yl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
PubChem CID171600835
Molecular FormulaC28H38N6O
Molecular Weight476.67 g/mol
Exact Mass476.32
IUPAC Name(3aR,6aS)-2-[dideuterio-(2,2-dimethyloxan-4-yl)methyl]-N-[6-(2,4-dimethylindazol-5-yl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILES[2H]C([2H])(C1CCOC(C)(C)C1)N1C[C@H]2CC(Nc3ccc(-c4ccc5nn(C)cc5c4C)nn3)C[C@H]2C1
InChIInChI=1S/C28H38N6O/c1-18-23(5-6-26-24(18)17-33(4)32-26)25-7-8-27(31-30-25)29-22-11-20-15-34(16-21(20)12-22)14-19-9-10-35-28(2,3)13-19/h5-8,17,19-22H,9-16H2,1-4H3,(H,29,31)/t19?,20-,21+,22?/i14D2
InChIKeySLMIKRMDMPTHTH-IHYNXKDBSA-N
XLogP4.67
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.67
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,6aS)-2-[dideuterio-(2,2-dimethyloxan-4-yl)methyl]-N-[6-(2,4-dimethylindazol-5-yl)pyridazin-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)-2-[dideuterio-[(2S)-oxan-2-yl]methyl]-N-[6-(2,4-dimethylindazol-5-yl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 171600829
2-[dideuterio-[(4S)-2,2-dimethyloxan-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 169222023
(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,6aR)-2-[dideuterio-(2,2,6,6-tetramethyloxan-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 175998626
(3aS,6aS)-2-[6-(2,4-dimethylindazol-5-yl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 165399474
(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
(3aR,6aS)-N-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 142563520
(3aS)-N-[6-(2,5-difluorophenyl)pyridazin-3-yl]-2-(2,2-dimethyloxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 166806784
(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
(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
(3aR,6aS)-N-[6-(5-fluoro-2-methoxyphenyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 138578406
2-[6-[[(3aS,6aR)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-4-fluorobenzonitrile
CID 142563557

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[dideuterio-(2,2-dimethyloxan-4-yl)methyl]-N-[6-(2,4-dimethylindazol-5-yl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The IUPAC name of (3aR,6aS)-2-[dideuterio-(2,2-dimethyloxan-4-yl)methyl]-N-[6-(2,4-dimethylindazol-5-yl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (CID 171600835) is (3aR,6aS)-2-[dideuterio-(2,2-dimethyloxan-4-yl)methyl]-N-[6-(2,4-dimethylindazol-5-yl)pyridazin-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-(2,2-dimethyloxan-4-yl)methyl]-N-[6-(2,4-dimethylindazol-5-yl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The canonical SMILES for (3aR,6aS)-2-[dideuterio-(2,2-dimethyloxan-4-yl)methyl]-N-[6-(2,4-dimethylindazol-5-yl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is [2H]C([2H])(C1CCOC(C)(C)C1)N1C[C@H]2CC(Nc3ccc(-c4ccc5nn(C)cc5c4C)nn3)C[C@H]2C1.
What is the InChIKey of (3aR,6aS)-2-[dideuterio-(2,2-dimethyloxan-4-yl)methyl]-N-[6-(2,4-dimethylindazol-5-yl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The InChIKey is SLMIKRMDMPTHTH-IHYNXKDBSA-N. The full InChI is InChI=1S/C28H38N6O/c1-18-23(5-6-26-24(18)17-33(4)32-26)25-7-8-27(31-30-25)29-22-11-20-15-34(16-21(20)12-22)14-19-9-10-35-28(2,3)13-19/h5-8,17,19-22H,9-16H2,1-4H3,(H,29,31)/t19?,20-,21+,22?/i14D2.
What are the key properties of (3aR,6aS)-2-[dideuterio-(2,2-dimethyloxan-4-yl)methyl]-N-[6-(2,4-dimethylindazol-5-yl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
(3aR,6aS)-2-[dideuterio-(2,2-dimethyloxan-4-yl)methyl]-N-[6-(2,4-dimethylindazol-5-yl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine has a molecular weight of 476.67 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[dideuterio-(2,2-dimethyloxan-4-yl)methyl]-N-[6-(2,4-dimethylindazol-5-yl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is sourced from PubChem (CID 171600835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).