2-[6-(benzenesulfinyl)pyridazin-3-yl]-3-[(4S)-2,2-dimethyloxan-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

C24H32N4O2S — CID 168795018

IUPAC2-[6-(benzenesulfinyl)pyridazin-3-yl]-3-[(4S)-2,2-dimethyloxan-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESCC1(C)C[C@@H](C2C3CC(N)CC3CN2c2ccc(S(=O)c3ccccc3)nn2)CCO1
InChIInChI=1S/C24H32N4O2S/c1-24(2)14-16(10-11-30-24)23-20-13-18(25)12-17(20)15-28(23)21-8-9-22(27-26-21)31(29)19-6-4-3-5-7-19/h3-9,16-18,20,23H,10-15,25H2,1-2H3/t16-,17?,18?,20?,23?,31?/m0/s1
InChIKeyFWGYGFCLQNMRBC-NMYAHTTGSA-N
MW440.61 g/mol
LogP3.39
Rot. Bonds4

About 2-[6-(benzenesulfinyl)pyridazin-3-yl]-3-[(4S)-2,2-dimethyloxan-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

2-[6-(benzenesulfinyl)pyridazin-3-yl]-3-[(4S)-2,2-dimethyloxan-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (PubChem CID 168795018) has the molecular formula C24H32N4O2S and a molecular weight of 440.61 g/mol. Its IUPAC name is 2-[6-(benzenesulfinyl)pyridazin-3-yl]-3-[(4S)-2,2-dimethyloxan-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.

Molecular Properties

Compound Name2-[6-(benzenesulfinyl)pyridazin-3-yl]-3-[(4S)-2,2-dimethyloxan-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
PubChem CID168795018
Molecular FormulaC24H32N4O2S
Molecular Weight440.61 g/mol
Exact Mass440.22
IUPAC Name2-[6-(benzenesulfinyl)pyridazin-3-yl]-3-[(4S)-2,2-dimethyloxan-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESCC1(C)C[C@@H](C2C3CC(N)CC3CN2c2ccc(S(=O)c3ccccc3)nn2)CCO1
InChIInChI=1S/C24H32N4O2S/c1-24(2)14-16(10-11-30-24)23-20-13-18(25)12-17(20)15-28(23)21-8-9-22(27-26-21)31(29)19-6-4-3-5-7-19/h3-9,16-18,20,23H,10-15,25H2,1-2H3/t16-,17?,18?,20?,23?,31?/m0/s1
InChIKeyFWGYGFCLQNMRBC-NMYAHTTGSA-N
XLogP3.39
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[6-(benzenesulfinyl)pyridazin-3-yl]-3-[(4S)-2,2-dimethyloxan-4-yl]-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 2-[6-(benzenesulfinyl)pyridazin-3-yl]-3-[(4S)-2,2-dimethyloxan-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The IUPAC name of 2-[6-(benzenesulfinyl)pyridazin-3-yl]-3-[(4S)-2,2-dimethyloxan-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (CID 168795018) is 2-[6-(benzenesulfinyl)pyridazin-3-yl]-3-[(4S)-2,2-dimethyloxan-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.
What is the SMILES notation for 2-[6-(benzenesulfinyl)pyridazin-3-yl]-3-[(4S)-2,2-dimethyloxan-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The canonical SMILES for 2-[6-(benzenesulfinyl)pyridazin-3-yl]-3-[(4S)-2,2-dimethyloxan-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is CC1(C)C[C@@H](C2C3CC(N)CC3CN2c2ccc(S(=O)c3ccccc3)nn2)CCO1.
What is the InChIKey of 2-[6-(benzenesulfinyl)pyridazin-3-yl]-3-[(4S)-2,2-dimethyloxan-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The InChIKey is FWGYGFCLQNMRBC-NMYAHTTGSA-N. The full InChI is InChI=1S/C24H32N4O2S/c1-24(2)14-16(10-11-30-24)23-20-13-18(25)12-17(20)15-28(23)21-8-9-22(27-26-21)31(29)19-6-4-3-5-7-19/h3-9,16-18,20,23H,10-15,25H2,1-2H3/t16-,17?,18?,20?,23?,31?/m0/s1.
What are the key properties of 2-[6-(benzenesulfinyl)pyridazin-3-yl]-3-[(4S)-2,2-dimethyloxan-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
2-[6-(benzenesulfinyl)pyridazin-3-yl]-3-[(4S)-2,2-dimethyloxan-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine has a molecular weight of 440.61 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(benzenesulfinyl)pyridazin-3-yl]-3-[(4S)-2,2-dimethyloxan-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is sourced from PubChem (CID 168795018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).