[(3aR,4R,6aS)-4-[methyl-(6-methylpyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone

C19H24N4OS — CID 110139153

IUPAC[(3aR,4R,6aS)-4-[methyl-(6-methylpyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(N(C)[C@@H]2CC[C@@H]3CN(C(=O)c4ccc(C)s4)C[C@@H]32)nn1
InChIInChI=1S/C19H24N4OS/c1-12-4-9-18(21-20-12)22(3)16-7-6-14-10-23(11-15(14)16)19(24)17-8-5-13(2)25-17/h4-5,8-9,14-16H,6-7,10-11H2,1-3H3/t14-,15+,16-/m1/s1
InChIKeyBUJYNYRWADCRHJ-OWCLPIDISA-N
MW356.50 g/mol
LogP3.14
Rot. Bonds3

About [(3aR,4R,6aS)-4-[methyl-(6-methylpyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone

[(3aR,4R,6aS)-4-[methyl-(6-methylpyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 110139153) has the molecular formula C19H24N4OS and a molecular weight of 356.50 g/mol. Its IUPAC name is [(3aR,4R,6aS)-4-[methyl-(6-methylpyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3aR,4R,6aS)-4-[methyl-(6-methylpyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID110139153
Molecular FormulaC19H24N4OS
Molecular Weight356.50 g/mol
Exact Mass356.17
IUPAC Name[(3aR,4R,6aS)-4-[methyl-(6-methylpyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(N(C)[C@@H]2CC[C@@H]3CN(C(=O)c4ccc(C)s4)C[C@@H]32)nn1
InChIInChI=1S/C19H24N4OS/c1-12-4-9-18(21-20-12)22(3)16-7-6-14-10-23(11-15(14)16)19(24)17-8-5-13(2)25-17/h4-5,8-9,14-16H,6-7,10-11H2,1-3H3/t14-,15+,16-/m1/s1
InChIKeyBUJYNYRWADCRHJ-OWCLPIDISA-N
XLogP3.14
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aR,4R,6aS)-4-[methyl-(6-methylpyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6aS)-4-[methyl-(6-methylpyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [(3aR,4R,6aS)-4-[methyl-(6-methylpyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone (CID 110139153) is [(3aR,4R,6aS)-4-[methyl-(6-methylpyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(3aR,4R,6aS)-4-[methyl-(6-methylpyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [(3aR,4R,6aS)-4-[methyl-(6-methylpyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone is Cc1ccc(N(C)[C@@H]2CC[C@@H]3CN(C(=O)c4ccc(C)s4)C[C@@H]32)nn1.
What is the InChIKey of [(3aR,4R,6aS)-4-[methyl-(6-methylpyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is BUJYNYRWADCRHJ-OWCLPIDISA-N. The full InChI is InChI=1S/C19H24N4OS/c1-12-4-9-18(21-20-12)22(3)16-7-6-14-10-23(11-15(14)16)19(24)17-8-5-13(2)25-17/h4-5,8-9,14-16H,6-7,10-11H2,1-3H3/t14-,15+,16-/m1/s1.
What are the key properties of [(3aR,4R,6aS)-4-[methyl-(6-methylpyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone?
[(3aR,4R,6aS)-4-[methyl-(6-methylpyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 356.50 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6aS)-4-[methyl-(6-methylpyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 110139153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).