(3S,8aS)-2-[1-(3,5-dimethylphenyl)piperidin-4-yl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

C21H31N3O — CID 137339495

IUPAC(3S,8aS)-2-[1-(3,5-dimethylphenyl)piperidin-4-yl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESCc1cc(C)cc(N2CCC(N3C[C@@H]4CCCN4C(=O)[C@@H]3C)CC2)c1
InChIInChI=1S/C21H31N3O/c1-15-11-16(2)13-20(12-15)22-9-6-18(7-10-22)24-14-19-5-4-8-23(19)21(25)17(24)3/h11-13,17-19H,4-10,14H2,1-3H3/t17-,19-/m0/s1
InChIKeyPRBAPUXZEZJTEM-HKUYNNGSSA-N
MW341.50 g/mol
LogP2.97
Rot. Bonds2

About (3S,8aS)-2-[1-(3,5-dimethylphenyl)piperidin-4-yl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

(3S,8aS)-2-[1-(3,5-dimethylphenyl)piperidin-4-yl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (PubChem CID 137339495) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is (3S,8aS)-2-[1-(3,5-dimethylphenyl)piperidin-4-yl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name(3S,8aS)-2-[1-(3,5-dimethylphenyl)piperidin-4-yl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
PubChem CID137339495
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC Name(3S,8aS)-2-[1-(3,5-dimethylphenyl)piperidin-4-yl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESCc1cc(C)cc(N2CCC(N3C[C@@H]4CCCN4C(=O)[C@@H]3C)CC2)c1
InChIInChI=1S/C21H31N3O/c1-15-11-16(2)13-20(12-15)22-9-6-18(7-10-22)24-14-19-5-4-8-23(19)21(25)17(24)3/h11-13,17-19H,4-10,14H2,1-3H3/t17-,19-/m0/s1
InChIKeyPRBAPUXZEZJTEM-HKUYNNGSSA-N
XLogP2.97
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,8aS)-2-[1-(3,5-dimethylphenyl)piperidin-4-yl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one with MolForge

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Related Compounds

Indoline, 1-piperidinoacetyl-
CID 41913
2-{3-[4-(2-methylphenyl)-1-piperazinyl]propyl}tetrahydroimidazo[1,5-a]pyridine-1,3(2H,5H)-dione
CID 10571215
2-(4-Benzylpiperazin-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 4839240
2-Methyl-1-[(4-methylpiperidin-1-yl)acetyl]indoline
CID 16187662
2-{4-[3-(1,4-Dioxo-hexahydro-pyrrolo[1,2-a]pyrazin-2-yl)-propyl]-piperazin-1-yl}-benzonitrile
CID 10547886
2-{4-[4-(3-Trifluoromethyl-phenyl)-piperazin-1-yl]-butyl}-hexahydro-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 10622877
2-[3-(4-o-Tolyl-piperazin-1-yl)-propyl]-hexahydro-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 10832975
1-(2-Methyl-2,3-dihydroindol-1-yl)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 9799123
2-[4-(4-Fluoro-benzyl)-piperazin-1-yl]-1-(2-methyl-2,3-dihydro-indol-1-yl)-ethanone
CID 44335924
2-[4-(4-Methyl-benzyl)-piperazin-1-yl]-1-((R)-2-methyl-2,3-dihydro-indol-1-yl)-ethanone
CID 44336061
1-(6-methyl-2,3-dihydroindol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 71471946
1-(2-Methyl-2,3-dihydro-1H-indol-1-yl)-2-(piperidin-1-yl)ethan-1-onato
CID 43095

Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-2-[1-(3,5-dimethylphenyl)piperidin-4-yl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The IUPAC name of (3S,8aS)-2-[1-(3,5-dimethylphenyl)piperidin-4-yl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (CID 137339495) is (3S,8aS)-2-[1-(3,5-dimethylphenyl)piperidin-4-yl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.
What is the SMILES notation for (3S,8aS)-2-[1-(3,5-dimethylphenyl)piperidin-4-yl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The canonical SMILES for (3S,8aS)-2-[1-(3,5-dimethylphenyl)piperidin-4-yl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is Cc1cc(C)cc(N2CCC(N3C[C@@H]4CCCN4C(=O)[C@@H]3C)CC2)c1.
What is the InChIKey of (3S,8aS)-2-[1-(3,5-dimethylphenyl)piperidin-4-yl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The InChIKey is PRBAPUXZEZJTEM-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H31N3O/c1-15-11-16(2)13-20(12-15)22-9-6-18(7-10-22)24-14-19-5-4-8-23(19)21(25)17(24)3/h11-13,17-19H,4-10,14H2,1-3H3/t17-,19-/m0/s1.
What are the key properties of (3S,8aS)-2-[1-(3,5-dimethylphenyl)piperidin-4-yl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
(3S,8aS)-2-[1-(3,5-dimethylphenyl)piperidin-4-yl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one has a molecular weight of 341.50 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-2-[1-(3,5-dimethylphenyl)piperidin-4-yl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is sourced from PubChem (CID 137339495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).