(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

C24H37N3O2 — CID 139598624

IUPAC(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
SMILESC[C@H]1C(=O)N2CCC[C@H]2CN1Cc1cccc(OCCCCN2CCCCC2)c1
InChIInChI=1S/C24H37N3O2/c1-20-24(28)27-15-8-10-22(27)19-26(20)18-21-9-7-11-23(17-21)29-16-6-5-14-25-12-3-2-4-13-25/h7,9,11,17,20,22H,2-6,8,10,12-16,18-19H2,1H3/t20-,22-/m0/s1
InChIKeyVFVVKTNZQDJFOX-UNMCSNQZSA-N
MW399.58 g/mol
LogP3.53
Rot. Bonds8

About (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

(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 (PubChem CID 139598624) has the molecular formula C24H37N3O2 and a molecular weight of 399.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139598624
Molecular FormulaC24H37N3O2
Molecular Weight399.58 g/mol
Exact Mass399.29
IUPAC Name(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
SMILESC[C@H]1C(=O)N2CCC[C@H]2CN1Cc1cccc(OCCCCN2CCCCC2)c1
InChIInChI=1S/C24H37N3O2/c1-20-24(28)27-15-8-10-22(27)19-26(20)18-21-9-7-11-23(17-21)29-16-6-5-14-25-12-3-2-4-13-25/h7,9,11,17,20,22H,2-6,8,10,12-16,18-19H2,1H3/t20-,22-/m0/s1
InChIKeyVFVVKTNZQDJFOX-UNMCSNQZSA-N
XLogP3.53
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

N-methyl-1-[[3-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 91840346
1-[4-(3-ethylphenoxy)butyl]piperidine;oxalic acid
CID 2922693
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
(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
(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
(4R,5S)-7-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-7-azaspiro[4.5]decan-4-ol
CID 165424125
(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
1-[6-(3-methoxyphenoxy)hexyl]piperidine
CID 2232457
(1S,8R)-9-[[3-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155504905
(3R,8aR)-2-[2-(3-methoxyphenoxy)acetyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137342125
1-[(3-heptoxyphenyl)methyl]piperidine-3-carbohydrazide
CID 54848441
1-[3-(3-methoxyphenoxy)propyl]azepane;oxalic acid
CID 2944095

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1C(=O)N2CCC[C@H]2CN1Cc1cccc(OCCCCN2CCCCC2)c1.
What is the InChIKey of (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?
The InChIKey is VFVVKTNZQDJFOX-UNMCSNQZSA-N. The full InChI is InChI=1S/C24H37N3O2/c1-20-24(28)27-15-8-10-22(27)19-26(20)18-21-9-7-11-23(17-21)29-16-6-5-14-25-12-3-2-4-13-25/h7,9,11,17,20,22H,2-6,8,10,12-16,18-19H2,1H3/t20-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 399.58 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139598624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).