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

C23H36N4O3S — CID 166793851

IUPAC(3aS,6aR)-N-(6-cyclohexylsulfonylpyridazin-3-yl)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESO=S(=O)(c1ccc(NC2C[C@@H]3CN(CC4CCOCC4)C[C@@H]3C2)nn1)C1CCCCC1
InChIInChI=1S/C23H36N4O3S/c28-31(29,21-4-2-1-3-5-21)23-7-6-22(25-26-23)24-20-12-18-15-27(16-19(18)13-20)14-17-8-10-30-11-9-17/h6-7,17-21H,1-5,8-16H2,(H,24,25)/t18-,19+,20?
InChIKeyLDWRNUHETKTJBL-YOFSQIOKSA-N
MW448.63 g/mol
LogP3.13
Rot. Bonds6

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

(3aS,6aR)-N-(6-cyclohexylsulfonylpyridazin-3-yl)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (PubChem CID 166793851) has the molecular formula C23H36N4O3S and a molecular weight of 448.63 g/mol. Its IUPAC name is (3aS,6aR)-N-(6-cyclohexylsulfonylpyridazin-3-yl)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.

Molecular Properties

Compound Name(3aS,6aR)-N-(6-cyclohexylsulfonylpyridazin-3-yl)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
PubChem CID166793851
Molecular FormulaC23H36N4O3S
Molecular Weight448.63 g/mol
Exact Mass448.25
IUPAC Name(3aS,6aR)-N-(6-cyclohexylsulfonylpyridazin-3-yl)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESO=S(=O)(c1ccc(NC2C[C@@H]3CN(CC4CCOCC4)C[C@@H]3C2)nn1)C1CCCCC1
InChIInChI=1S/C23H36N4O3S/c28-31(29,21-4-2-1-3-5-21)23-7-6-22(25-26-23)24-20-12-18-15-27(16-19(18)13-20)14-17-8-10-30-11-9-17/h6-7,17-21H,1-5,8-16H2,(H,24,25)/t18-,19+,20?
InChIKeyLDWRNUHETKTJBL-YOFSQIOKSA-N
XLogP3.13
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.63
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aS,6aR)-N-(6-cyclohexylsulfonylpyridazin-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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Related Compounds

(3aS)-N-(6-morpholin-4-ylpyridazin-3-yl)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 138578320
N-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 138578682
(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
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
(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
4-[6-[[(3aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-3-fluorobenzamide
CID 165403968
(3aS)-2-(oxan-4-ylmethyl)-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 164557763
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
(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
N-[3-[6-[[(3aS,6aR)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-4,5-difluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 175791534
(3aR,6aS)-2-(cyclohexylmethyl)-N-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 142563547
6-cyclohexylsulfonyl-N-(thiophen-2-ylmethyl)pyridazin-3-amine
CID 53073262

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-N-(6-cyclohexylsulfonylpyridazin-3-yl)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The IUPAC name of (3aS,6aR)-N-(6-cyclohexylsulfonylpyridazin-3-yl)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (CID 166793851) is (3aS,6aR)-N-(6-cyclohexylsulfonylpyridazin-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 (3aS,6aR)-N-(6-cyclohexylsulfonylpyridazin-3-yl)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The canonical SMILES for (3aS,6aR)-N-(6-cyclohexylsulfonylpyridazin-3-yl)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is O=S(=O)(c1ccc(NC2C[C@@H]3CN(CC4CCOCC4)C[C@@H]3C2)nn1)C1CCCCC1.
What is the InChIKey of (3aS,6aR)-N-(6-cyclohexylsulfonylpyridazin-3-yl)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The InChIKey is LDWRNUHETKTJBL-YOFSQIOKSA-N. The full InChI is InChI=1S/C23H36N4O3S/c28-31(29,21-4-2-1-3-5-21)23-7-6-22(25-26-23)24-20-12-18-15-27(16-19(18)13-20)14-17-8-10-30-11-9-17/h6-7,17-21H,1-5,8-16H2,(H,24,25)/t18-,19+,20?.
What are the key properties of (3aS,6aR)-N-(6-cyclohexylsulfonylpyridazin-3-yl)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
(3aS,6aR)-N-(6-cyclohexylsulfonylpyridazin-3-yl)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine has a molecular weight of 448.63 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-N-(6-cyclohexylsulfonylpyridazin-3-yl)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is sourced from PubChem (CID 166793851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).