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

C26H36N2O3 — CID 90280479

About [(1S,2S,3R,4aS,8aS)-2,5,5,8a-tetramethyl-3-(1H-pyrrol-2-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-(1H-pyrrol-2-ylmethylamino)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone (PubChem CID 90280479) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is [(1S,2S,3R,4aS,8aS)-2,5,5,8a-tetramethyl-3-(1H-pyrrol-2-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-(1H-pyrrol-2-ylmethylamino)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone
• PubChem CID: 90280479
• Molecular Formula: C26H36N2O3
• Molecular Weight: 424.59 g/mol
• Exact Mass: 424.27
• IUPAC Name: [(1S,2S,3R,4aS,8aS)-2,5,5,8a-tetramethyl-3-(1H-pyrrol-2-ylmethylamino)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone
• SMILES: C[C@@H]1[C@H](NCc2ccc[nH]2)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C(=O)c1cc(O)cc(O)c1
• InChI: InChI=1S/C26H36N2O3/c1-16-21(28-15-18-7-5-10-27-18)14-22-25(2,3)8-6-9-26(22,4)23(16)24(31)17-11-19(29)13-20(30)12-17/h5,7,10-13,16,21-23,27-30H,6,8-9,14-15H2,1-4H3/t16-,21-,22+,23-,26+/m1/s1
• InChIKey: XPKAYQJEGNSNHO-AVGXJXSMSA-N
• XLogP: 5.26
• TPSA: 85.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.59
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4aS,8aS)-2,5,5,8a-tetramethyl-3-(1H-pyrrol-2-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-(1H-pyrrol-2-ylmethylamino)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone (CID 90280479) is [(1S,2S,3R,4aS,8aS)-2,5,5,8a-tetramethyl-3-(1H-pyrrol-2-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-(1H-pyrrol-2-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-(1H-pyrrol-2-ylmethylamino)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone is C[C@@H]1[C@H](NCc2ccc[nH]2)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-(1H-pyrrol-2-ylmethylamino)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone?

The InChIKey is XPKAYQJEGNSNHO-AVGXJXSMSA-N. The full InChI is InChI=1S/C26H36N2O3/c1-16-21(28-15-18-7-5-10-27-18)14-22-25(2,3)8-6-9-26(22,4)23(16)24(31)17-11-19(29)13-20(30)12-17/h5,7,10-13,16,21-23,27-30H,6,8-9,14-15H2,1-4H3/t16-,21-,22+,23-,26+/m1/s1.

What are the key properties of [(1S,2S,3R,4aS,8aS)-2,5,5,8a-tetramethyl-3-(1H-pyrrol-2-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-(1H-pyrrol-2-ylmethylamino)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone has a molecular weight of 424.59 g/mol, XLogP of 5.26, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4aS,8aS)-2,5,5,8a-tetramethyl-3-(1H-pyrrol-2-ylmethylamino)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone is sourced from PubChem (CID 90280479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).