[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(2-methylphenyl)phenyl]methanone

C21H24N2O — CID 99987199

IUPAC[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(2-methylphenyl)phenyl]methanone
SMILESCc1ccccc1-c1ccc(C(=O)N2CCN3CCC[C@H]3C2)cc1
InChIInChI=1S/C21H24N2O/c1-16-5-2-3-7-20(16)17-8-10-18(11-9-17)21(24)23-14-13-22-12-4-6-19(22)15-23/h2-3,5,7-11,19H,4,6,12-15H2,1H3/t19-/m0/s1
InChIKeyGMYDQFFDXBCIFO-IBGZPJMESA-N
MW320.44 g/mol
LogP3.58
Rot. Bonds2

About [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(2-methylphenyl)phenyl]methanone

[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(2-methylphenyl)phenyl]methanone (PubChem CID 99987199) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(2-methylphenyl)phenyl]methanone.

Molecular Properties

Compound Name[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(2-methylphenyl)phenyl]methanone
PubChem CID99987199
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(2-methylphenyl)phenyl]methanone
SMILESCc1ccccc1-c1ccc(C(=O)N2CCN3CCC[C@H]3C2)cc1
InChIInChI=1S/C21H24N2O/c1-16-5-2-3-7-20(16)17-8-10-18(11-9-17)21(24)23-14-13-22-12-4-6-19(22)15-23/h2-3,5,7-11,19H,4,6,12-15H2,1H3/t19-/m0/s1
InChIKeyGMYDQFFDXBCIFO-IBGZPJMESA-N
XLogP3.58
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(2-methylphenyl)phenyl]methanone with MolForge

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Related Compounds

[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-[2-(trifluoromethyl)phenyl]phenyl]methanone
CID 126425615
1-[4-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone
CID 45208229
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-amino-3-methylphenyl)methanone
CID 54906207
2-[4-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]phenyl]-N-methylacetamide
CID 126450765
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-hydrazinylphenyl)methanone
CID 79946058
(4-methoxyphenyl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 42855201
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-hydrazinyl-3-methylphenyl)methanone
CID 79946189
(4-methylphenyl)-(3-morpholin-4-ylpiperidin-1-yl)methanone
CID 121451758
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-(propylamino)phenyl]methanone
CID 79933698
(3S)-N-[4-(2-methylphenyl)phenyl]-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide
CID 125179316
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-methylpyrazol-4-yl)methanone
CID 128954239
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(5-methylfuran-3-yl)methanone
CID 127981809

Frequently Asked Questions

What is the IUPAC name of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(2-methylphenyl)phenyl]methanone?
The IUPAC name of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(2-methylphenyl)phenyl]methanone (CID 99987199) is [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(2-methylphenyl)phenyl]methanone.
What is the SMILES notation for [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(2-methylphenyl)phenyl]methanone?
The canonical SMILES for [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(2-methylphenyl)phenyl]methanone is Cc1ccccc1-c1ccc(C(=O)N2CCN3CCC[C@H]3C2)cc1.
What is the InChIKey of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(2-methylphenyl)phenyl]methanone?
The InChIKey is GMYDQFFDXBCIFO-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N2O/c1-16-5-2-3-7-20(16)17-8-10-18(11-9-17)21(24)23-14-13-22-12-4-6-19(22)15-23/h2-3,5,7-11,19H,4,6,12-15H2,1H3/t19-/m0/s1.
What are the key properties of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(2-methylphenyl)phenyl]methanone?
[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(2-methylphenyl)phenyl]methanone has a molecular weight of 320.44 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(2-methylphenyl)phenyl]methanone is sourced from PubChem (CID 99987199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).