(3R,8aS)-2-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

C20H29N3O — CID 137338664

IUPAC(3R,8aS)-2-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESC[C@@H]1C(=O)N2CCC[C@H]2CN1C[C@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C20H29N3O/c1-16-20(24)23-12-6-10-19(23)15-22(16)14-18-9-5-11-21(18)13-17-7-3-2-4-8-17/h2-4,7-8,16,18-19H,5-6,9-15H2,1H3/t16-,18-,19+/m1/s1
InChIKeyYCDLAFNQIZSFBF-QRQLOZEOSA-N
MW327.47 g/mol
LogP2.35
Rot. Bonds4

About (3R,8aS)-2-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

(3R,8aS)-2-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (PubChem CID 137338664) has the molecular formula C20H29N3O and a molecular weight of 327.47 g/mol. Its IUPAC name is (3R,8aS)-2-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name(3R,8aS)-2-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
PubChem CID137338664
Molecular FormulaC20H29N3O
Molecular Weight327.47 g/mol
Exact Mass327.23
IUPAC Name(3R,8aS)-2-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESC[C@@H]1C(=O)N2CCC[C@H]2CN1C[C@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C20H29N3O/c1-16-20(24)23-12-6-10-19(23)15-22(16)14-18-9-5-11-21(18)13-17-7-3-2-4-8-17/h2-4,7-8,16,18-19H,5-6,9-15H2,1H3/t16-,18-,19+/m1/s1
InChIKeyYCDLAFNQIZSFBF-QRQLOZEOSA-N
XLogP2.35
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,8aS)-2-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one with MolForge

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Related Compounds

2-[[(3R,8aR)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoic acid
CID 137336203
(3S,8aS)-2-[(3-chloro-1H-indol-2-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137344874
(3R,8aR)-2-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137341638
(7aR)-2-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 124890560
(3S,8aS)-3-methyl-2-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 139598624
(3R,8aR)-3-methyl-2-[(2,4,5-trifluorophenyl)methyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137335293
(3R,8aR)-2-[(5-cyclohexylthiophen-2-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137345710
(7aS)-2-(1-benzylpiperidin-4-yl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
CID 46222885
2-(1-benzylpyrrolidin-2-yl)-1-phenylethanone
CID 122375252
[(2S)-1-benzylpyrrolidin-2-yl]methanamine;hydrochloride
CID 22856183
2-(1-benzylpyrrolidin-2-yl)ethanol;ethane
CID 142002278
(3R,8aR)-2-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137337487

Frequently Asked Questions

What is the IUPAC name of (3R,8aS)-2-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The IUPAC name of (3R,8aS)-2-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (CID 137338664) is (3R,8aS)-2-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.
What is the SMILES notation for (3R,8aS)-2-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The canonical SMILES for (3R,8aS)-2-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is C[C@@H]1C(=O)N2CCC[C@H]2CN1C[C@H]1CCCN1Cc1ccccc1.
What is the InChIKey of (3R,8aS)-2-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The InChIKey is YCDLAFNQIZSFBF-QRQLOZEOSA-N. The full InChI is InChI=1S/C20H29N3O/c1-16-20(24)23-12-6-10-19(23)15-22(16)14-18-9-5-11-21(18)13-17-7-3-2-4-8-17/h2-4,7-8,16,18-19H,5-6,9-15H2,1H3/t16-,18-,19+/m1/s1.
What are the key properties of (3R,8aS)-2-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
(3R,8aS)-2-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one has a molecular weight of 327.47 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aS)-2-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is sourced from PubChem (CID 137338664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).