[(1S,2S,3R,4aS,8aS)-3-amino-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyrazine-2-carboxamide;pyrazine-2-carboxylic acid

C52H68N6O9 — CID 160667556

About [(1S,2S,3R,4aS,8aS)-3-amino-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyrazine-2-carboxamide;pyrazine-2-carboxylic acid

[(1S,2S,3R,4aS,8aS)-3-amino-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyrazine-2-carboxamide;pyrazine-2-carboxylic acid (PubChem CID 160667556) has the molecular formula C52H68N6O9 and a molecular weight of 921.15 g/mol. Its IUPAC name is [(1S,2S,3R,4aS,8aS)-3-amino-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyrazine-2-carboxamide;pyrazine-2-carboxylic acid.

Molecular Properties

• Compound Name: [(1S,2S,3R,4aS,8aS)-3-amino-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyrazine-2-carboxamide;pyrazine-2-carboxylic acid
• PubChem CID: 160667556
• Molecular Formula: C52H68N6O9
• Molecular Weight: 921.15 g/mol
• Exact Mass: 920.50
• IUPAC Name: [(1S,2S,3R,4aS,8aS)-3-amino-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyrazine-2-carboxamide;pyrazine-2-carboxylic acid
• SMILES: CC1[C@H](N)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C(=O)c1cc(O)cc(O)c1.C[C@@H]1[C@H](NC(=O)c2cnccn2)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C(=O)c1cc(O)cc(O)c1.O=C(O)c1cnccn1
• InChI: InChI=1S/C26H33N3O4.C21H31NO3.C5H4N2O2/c1-15-19(29-24(33)20-14-27-8-9-28-20)13-21-25(2,3)6-5-7-26(21,4)22(15)23(32)16-10-17(30)12-18(31)11-16;1-12-16(22)11-17-20(2,3)6-5-7-21(17,4)18(12)19(25)13-8-14(23)10-15(24)9-13;8-5(9)4-3-6-1-2-7-4/h8-12,14-15,19,21-22,30-31H,5-7,13H2,1-4H3,(H,29,33);8-10,12,16-18,23-24H,5-7,11,22H2,1-4H3;1-3H,(H,8,9)/t15-,19-,21+,22-,26+;12?,16-,17+,18-,21+;/m11./s1
• InChIKey: RMMUQZWXXMGGMX-ATJYSGFOSA-N
• XLogP: 8.63
• TPSA: 259.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	921.15
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4aS,8aS)-3-amino-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyrazine-2-carboxamide;pyrazine-2-carboxylic acid?

The IUPAC name of [(1S,2S,3R,4aS,8aS)-3-amino-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyrazine-2-carboxamide;pyrazine-2-carboxylic acid (CID 160667556) is [(1S,2S,3R,4aS,8aS)-3-amino-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyrazine-2-carboxamide;pyrazine-2-carboxylic acid.

What is the SMILES notation for [(1S,2S,3R,4aS,8aS)-3-amino-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyrazine-2-carboxamide;pyrazine-2-carboxylic acid?

The canonical SMILES for [(1S,2S,3R,4aS,8aS)-3-amino-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyrazine-2-carboxamide;pyrazine-2-carboxylic acid is CC1[C@H](N)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C(=O)c1cc(O)cc(O)c1.C[C@@H]1[C@H](NC(=O)c2cnccn2)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C(=O)c1cc(O)cc(O)c1.O=C(O)c1cnccn1.

What is the InChIKey of [(1S,2S,3R,4aS,8aS)-3-amino-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyrazine-2-carboxamide;pyrazine-2-carboxylic acid?

The InChIKey is RMMUQZWXXMGGMX-ATJYSGFOSA-N. The full InChI is InChI=1S/C26H33N3O4.C21H31NO3.C5H4N2O2/c1-15-19(29-24(33)20-14-27-8-9-28-20)13-21-25(2,3)6-5-7-26(21,4)22(15)23(32)16-10-17(30)12-18(31)11-16;1-12-16(22)11-17-20(2,3)6-5-7-21(17,4)18(12)19(25)13-8-14(23)10-15(24)9-13;8-5(9)4-3-6-1-2-7-4/h8-12,14-15,19,21-22,30-31H,5-7,13H2,1-4H3,(H,29,33);8-10,12,16-18,23-24H,5-7,11,22H2,1-4H3;1-3H,(H,8,9)/t15-,19-,21+,22-,26+;12?,16-,17+,18-,21+;/m11./s1.

What are the key properties of [(1S,2S,3R,4aS,8aS)-3-amino-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyrazine-2-carboxamide;pyrazine-2-carboxylic acid?

[(1S,2S,3R,4aS,8aS)-3-amino-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyrazine-2-carboxamide;pyrazine-2-carboxylic acid has a molecular weight of 921.15 g/mol, XLogP of 8.63, 7 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4aS,8aS)-3-amino-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyrazine-2-carboxamide;pyrazine-2-carboxylic acid is sourced from PubChem (CID 160667556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).