(1S,8aS)-1-cyclohexyl-2-[(3-phenylmethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C27H36N2O — CID 1353367

IUPAC(1S,8aS)-1-cyclohexyl-2-[(3-phenylmethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESc1ccc(COc2cccc(CN3CCN4CCC[C@H]4[C@@H]3C3CCCCC3)c2)cc1
InChIInChI=1S/C27H36N2O/c1-3-9-22(10-4-1)21-30-25-14-7-11-23(19-25)20-29-18-17-28-16-8-15-26(28)27(29)24-12-5-2-6-13-24/h1,3-4,7,9-11,14,19,24,26-27H,2,5-6,8,12-13,15-18,20-21H2/t26-,27-/m0/s1
InChIKeyVGVHPQNRDXFRDX-SVBPBHIXSA-N
MW404.60 g/mol
LogP5.49
Rot. Bonds6

About (1S,8aS)-1-cyclohexyl-2-[(3-phenylmethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(1S,8aS)-1-cyclohexyl-2-[(3-phenylmethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 1353367) has the molecular formula C27H36N2O and a molecular weight of 404.60 g/mol. Its IUPAC name is (1S,8aS)-1-cyclohexyl-2-[(3-phenylmethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(1S,8aS)-1-cyclohexyl-2-[(3-phenylmethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID1353367
Molecular FormulaC27H36N2O
Molecular Weight404.60 g/mol
Exact Mass404.28
IUPAC Name(1S,8aS)-1-cyclohexyl-2-[(3-phenylmethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESc1ccc(COc2cccc(CN3CCN4CCC[C@H]4[C@@H]3C3CCCCC3)c2)cc1
InChIInChI=1S/C27H36N2O/c1-3-9-22(10-4-1)21-30-25-14-7-11-23(19-25)20-29-18-17-28-16-8-15-26(28)27(29)24-12-5-2-6-13-24/h1,3-4,7,9-11,14,19,24,26-27H,2,5-6,8,12-13,15-18,20-21H2/t26-,27-/m0/s1
InChIKeyVGVHPQNRDXFRDX-SVBPBHIXSA-N
XLogP5.49
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,8aS)-1-cyclohexyl-2-[(3-phenylmethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine with MolForge

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Related Compounds

(1R,8aS)-1-cyclohexyl-2-[(3-phenylmethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 7464151
1-cyclohexyl-2-(naphthalen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 2867934
(1S,8aR)-1-cyclohexyl-2-(naphthalen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 11905912
2-[(3S)-2-[(3-phenylmethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol
CID 110211495
(1R,8aS)-1-cyclohexyl-2-[(3-ethoxy-4-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 124750464
3-[(1-cyclohexyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-9-ethylcarbazole
CID 10001915
(1R,8aS)-1-cyclohexyl-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 124749486
N-methyl-1-[1-[(3-phenylmethoxyphenyl)methyl]azetidin-2-yl]methanamine
CID 129211083
1-[(3-phenylmethoxyphenyl)methyl]piperidin-3-amine;hydrochloride
CID 119910073
methyl 4-[(1-cyclohexyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzoate
CID 10450941
1-methyl-4-[1-[(3-phenylmethoxyphenyl)methyl]pyrrolidin-3-yl]piperazine
CID 74248786
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CID 155535418

Frequently Asked Questions

What is the IUPAC name of (1S,8aS)-1-cyclohexyl-2-[(3-phenylmethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (1S,8aS)-1-cyclohexyl-2-[(3-phenylmethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 1353367) is (1S,8aS)-1-cyclohexyl-2-[(3-phenylmethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (1S,8aS)-1-cyclohexyl-2-[(3-phenylmethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (1S,8aS)-1-cyclohexyl-2-[(3-phenylmethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is c1ccc(COc2cccc(CN3CCN4CCC[C@H]4[C@@H]3C3CCCCC3)c2)cc1.
What is the InChIKey of (1S,8aS)-1-cyclohexyl-2-[(3-phenylmethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is VGVHPQNRDXFRDX-SVBPBHIXSA-N. The full InChI is InChI=1S/C27H36N2O/c1-3-9-22(10-4-1)21-30-25-14-7-11-23(19-25)20-29-18-17-28-16-8-15-26(28)27(29)24-12-5-2-6-13-24/h1,3-4,7,9-11,14,19,24,26-27H,2,5-6,8,12-13,15-18,20-21H2/t26-,27-/m0/s1.
What are the key properties of (1S,8aS)-1-cyclohexyl-2-[(3-phenylmethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(1S,8aS)-1-cyclohexyl-2-[(3-phenylmethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 404.60 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aS)-1-cyclohexyl-2-[(3-phenylmethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 1353367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).