[(1S,2S,3R,4aS,8aS)-2,5,5,8a-tetramethyl-3-(pyridin-4-ylmethylamino)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone

C27H36N2O3 — CID 90280414

IUPAC[(1S,2S,3R,4aS,8aS)-2,5,5,8a-tetramethyl-3-(pyridin-4-ylmethylamino)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone
SMILESC[C@@H]1[C@H](NCc2ccncc2)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C27H36N2O3/c1-17-22(29-16-18-6-10-28-11-7-18)15-23-26(2,3)8-5-9-27(23,4)24(17)25(32)19-12-20(30)14-21(31)13-19/h6-7,10-14,17,22-24,29-31H,5,8-9,15-16H2,1-4H3/t17-,22-,23+,24-,27+/m1/s1
InChIKeyXGOIENMCXVMVRH-LEYBTYMMSA-N
MW436.60 g/mol
LogP5.32
Rot. Bonds5

About [(1S,2S,3R,4aS,8aS)-2,5,5,8a-tetramethyl-3-(pyridin-4-ylmethylamino)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone

[(1S,2S,3R,4aS,8aS)-2,5,5,8a-tetramethyl-3-(pyridin-4-ylmethylamino)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone (PubChem CID 90280414) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is [(1S,2S,3R,4aS,8aS)-2,5,5,8a-tetramethyl-3-(pyridin-4-ylmethylamino)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone.

Molecular Properties

Compound Name[(1S,2S,3R,4aS,8aS)-2,5,5,8a-tetramethyl-3-(pyridin-4-ylmethylamino)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone
PubChem CID90280414
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC Name[(1S,2S,3R,4aS,8aS)-2,5,5,8a-tetramethyl-3-(pyridin-4-ylmethylamino)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone
SMILESC[C@@H]1[C@H](NCc2ccncc2)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C27H36N2O3/c1-17-22(29-16-18-6-10-28-11-7-18)15-23-26(2,3)8-5-9-27(23,4)24(17)25(32)19-12-20(30)14-21(31)13-19/h6-7,10-14,17,22-24,29-31H,5,8-9,15-16H2,1-4H3/t17-,22-,23+,24-,27+/m1/s1
InChIKeyXGOIENMCXVMVRH-LEYBTYMMSA-N
XLogP5.32
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(1S,2S,3R,4aS,8aS)-2,5,5,8a-tetramethyl-3-(pyridin-4-ylmethylamino)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4aS,8aS)-2,5,5,8a-tetramethyl-3-(pyridin-4-ylmethylamino)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone?
The IUPAC name of [(1S,2S,3R,4aS,8aS)-2,5,5,8a-tetramethyl-3-(pyridin-4-ylmethylamino)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone (CID 90280414) is [(1S,2S,3R,4aS,8aS)-2,5,5,8a-tetramethyl-3-(pyridin-4-ylmethylamino)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone.
What is the SMILES notation for [(1S,2S,3R,4aS,8aS)-2,5,5,8a-tetramethyl-3-(pyridin-4-ylmethylamino)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone?
The canonical SMILES for [(1S,2S,3R,4aS,8aS)-2,5,5,8a-tetramethyl-3-(pyridin-4-ylmethylamino)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone is C[C@@H]1[C@H](NCc2ccncc2)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C(=O)c1cc(O)cc(O)c1.
What is the InChIKey of [(1S,2S,3R,4aS,8aS)-2,5,5,8a-tetramethyl-3-(pyridin-4-ylmethylamino)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone?
The InChIKey is XGOIENMCXVMVRH-LEYBTYMMSA-N. The full InChI is InChI=1S/C27H36N2O3/c1-17-22(29-16-18-6-10-28-11-7-18)15-23-26(2,3)8-5-9-27(23,4)24(17)25(32)19-12-20(30)14-21(31)13-19/h6-7,10-14,17,22-24,29-31H,5,8-9,15-16H2,1-4H3/t17-,22-,23+,24-,27+/m1/s1.
What are the key properties of [(1S,2S,3R,4aS,8aS)-2,5,5,8a-tetramethyl-3-(pyridin-4-ylmethylamino)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone?
[(1S,2S,3R,4aS,8aS)-2,5,5,8a-tetramethyl-3-(pyridin-4-ylmethylamino)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone has a molecular weight of 436.60 g/mol, XLogP of 5.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4aS,8aS)-2,5,5,8a-tetramethyl-3-(pyridin-4-ylmethylamino)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone is sourced from PubChem (CID 90280414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).