3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-(naphthalen-2-yloxymethyl)thiophen-2-yl]methanone

C23H24N2O2S — CID 19498942

IUPAC3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-(naphthalen-2-yloxymethyl)thiophen-2-yl]methanone
SMILESO=C(c1cc(COc2ccc3ccccc3c2)cs1)N1CCN2CCCC2C1
InChIInChI=1S/C23H24N2O2S/c26-23(25-11-10-24-9-3-6-20(24)14-25)22-12-17(16-28-22)15-27-21-8-7-18-4-1-2-5-19(18)13-21/h1-2,4-5,7-8,12-13,16,20H,3,6,9-11,14-15H2
InChIKeyPULXROGVVBWZJB-UHFFFAOYSA-N
MW392.52 g/mol
LogP4.40
Rot. Bonds4

About 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-(naphthalen-2-yloxymethyl)thiophen-2-yl]methanone

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-(naphthalen-2-yloxymethyl)thiophen-2-yl]methanone (PubChem CID 19498942) has the molecular formula C23H24N2O2S and a molecular weight of 392.52 g/mol. Its IUPAC name is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-(naphthalen-2-yloxymethyl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-(naphthalen-2-yloxymethyl)thiophen-2-yl]methanone
PubChem CID19498942
Molecular FormulaC23H24N2O2S
Molecular Weight392.52 g/mol
Exact Mass392.16
IUPAC Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-(naphthalen-2-yloxymethyl)thiophen-2-yl]methanone
SMILESO=C(c1cc(COc2ccc3ccccc3c2)cs1)N1CCN2CCCC2C1
InChIInChI=1S/C23H24N2O2S/c26-23(25-11-10-24-9-3-6-20(24)14-25)22-12-17(16-28-22)15-27-21-8-7-18-4-1-2-5-19(18)13-21/h1-2,4-5,7-8,12-13,16,20H,3,6,9-11,14-15H2
InChIKeyPULXROGVVBWZJB-UHFFFAOYSA-N
XLogP4.40
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]methanone
CID 19503279
furan-2-yl-[4-[4-(naphthalen-2-yloxymethyl)thiophene-2-carbonyl]piperazin-1-yl]methanone
CID 19498934
ethyl 1-[4-(naphthalen-2-yloxymethyl)thiophene-2-carbonyl]piperidine-4-carboxylate
CID 19498976
[4-[(4-methoxyphenoxy)methyl]thiophen-2-yl]-pyrrolidin-1-ylmethanone
CID 19499165
1-(4-cyclopentylpiperazin-1-yl)-2-naphthalen-2-yloxyethanone;oxalic acid
CID 2880120
[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-bromothiophen-2-yl)methanone
CID 95589911
[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methanone
CID 71260003
(4-benzylpiperazin-1-yl)-[4-(phenoxymethyl)thiophen-2-yl]methanone
CID 19490824
ethyl 1-[4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carbonyl]piperidine-3-carboxylate
CID 19483481
(4-benzylpiperazin-1-yl)-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone
CID 19471815
(4-benzylpiperidin-1-yl)-[4-[(4-propan-2-ylphenoxy)methyl]thiophen-2-yl]methanone
CID 19484538
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl(1,3-thiazol-4-yl)methanone
CID 63048030

Frequently Asked Questions

What is the IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-(naphthalen-2-yloxymethyl)thiophen-2-yl]methanone?
The IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-(naphthalen-2-yloxymethyl)thiophen-2-yl]methanone (CID 19498942) is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-(naphthalen-2-yloxymethyl)thiophen-2-yl]methanone.
What is the SMILES notation for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-(naphthalen-2-yloxymethyl)thiophen-2-yl]methanone?
The canonical SMILES for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-(naphthalen-2-yloxymethyl)thiophen-2-yl]methanone is O=C(c1cc(COc2ccc3ccccc3c2)cs1)N1CCN2CCCC2C1.
What is the InChIKey of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-(naphthalen-2-yloxymethyl)thiophen-2-yl]methanone?
The InChIKey is PULXROGVVBWZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2S/c26-23(25-11-10-24-9-3-6-20(24)14-25)22-12-17(16-28-22)15-27-21-8-7-18-4-1-2-5-19(18)13-21/h1-2,4-5,7-8,12-13,16,20H,3,6,9-11,14-15H2.
What are the key properties of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-(naphthalen-2-yloxymethyl)thiophen-2-yl]methanone?
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-(naphthalen-2-yloxymethyl)thiophen-2-yl]methanone has a molecular weight of 392.52 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-(naphthalen-2-yloxymethyl)thiophen-2-yl]methanone is sourced from PubChem (CID 19498942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).