(1S,8aR)-1-cyclohexyl-2-(naphthalen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C24H32N2 — CID 11905912

IUPAC(1S,8aR)-1-cyclohexyl-2-(naphthalen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESc1ccc2cc(CN3CCN4CCC[C@@H]4[C@@H]3C3CCCCC3)ccc2c1
InChIInChI=1S/C24H32N2/c1-2-8-21(9-3-1)24-23-11-6-14-25(23)15-16-26(24)18-19-12-13-20-7-4-5-10-22(20)17-19/h4-5,7,10,12-13,17,21,23-24H,1-3,6,8-9,11,14-16,18H2/t23-,24+/m1/s1
InChIKeyIKAFQONNWBCPOP-RPWUZVMVSA-N
MW348.53 g/mol
LogP5.07
Rot. Bonds3

About (1S,8aR)-1-cyclohexyl-2-(naphthalen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(1S,8aR)-1-cyclohexyl-2-(naphthalen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 11905912) has the molecular formula C24H32N2 and a molecular weight of 348.53 g/mol. Its IUPAC name is (1S,8aR)-1-cyclohexyl-2-(naphthalen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(1S,8aR)-1-cyclohexyl-2-(naphthalen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID11905912
Molecular FormulaC24H32N2
Molecular Weight348.53 g/mol
Exact Mass348.26
IUPAC Name(1S,8aR)-1-cyclohexyl-2-(naphthalen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESc1ccc2cc(CN3CCN4CCC[C@@H]4[C@@H]3C3CCCCC3)ccc2c1
InChIInChI=1S/C24H32N2/c1-2-8-21(9-3-1)24-23-11-6-14-25(23)15-16-26(24)18-19-12-13-20-7-4-5-10-22(20)17-19/h4-5,7,10,12-13,17,21,23-24H,1-3,6,8-9,11,14-16,18H2/t23-,24+/m1/s1
InChIKeyIKAFQONNWBCPOP-RPWUZVMVSA-N
XLogP5.07
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,8aR)-1-cyclohexyl-2-(naphthalen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (1S,8aR)-1-cyclohexyl-2-(naphthalen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 11905912) is (1S,8aR)-1-cyclohexyl-2-(naphthalen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (1S,8aR)-1-cyclohexyl-2-(naphthalen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (1S,8aR)-1-cyclohexyl-2-(naphthalen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is c1ccc2cc(CN3CCN4CCC[C@@H]4[C@@H]3C3CCCCC3)ccc2c1.
What is the InChIKey of (1S,8aR)-1-cyclohexyl-2-(naphthalen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is IKAFQONNWBCPOP-RPWUZVMVSA-N. The full InChI is InChI=1S/C24H32N2/c1-2-8-21(9-3-1)24-23-11-6-14-25(23)15-16-26(24)18-19-12-13-20-7-4-5-10-22(20)17-19/h4-5,7,10,12-13,17,21,23-24H,1-3,6,8-9,11,14-16,18H2/t23-,24+/m1/s1.
What are the key properties of (1S,8aR)-1-cyclohexyl-2-(naphthalen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(1S,8aR)-1-cyclohexyl-2-(naphthalen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 348.53 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aR)-1-cyclohexyl-2-(naphthalen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 11905912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).