[(1S,2R,3S,8aS)-2,5,5,8a-tetramethyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;[(1S,2R,3S,8aS)-2,5,5,8a-tetramethyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;[(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methyl methanesulfonate;deuterio(fluoro)methane;dichloromethane;tribromoborane

C83H131BBr3Cl2FN4O12S — CID 158803591

About [(1S,2R,3S,8aS)-2,5,5,8a-tetramethyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;[(1S,2R,3S,8aS)-2,5,5,8a-tetramethyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;[(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methyl methanesulfonate;deuterio(fluoro)methane;dichloromethane;tribromoborane

[(1S,2R,3S,8aS)-2,5,5,8a-tetramethyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;[(1S,2R,3S,8aS)-2,5,5,8a-tetramethyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;[(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methyl methanesulfonate;deuterio(fluoro)methane;dichloromethane;tribromoborane (PubChem CID 158803591) has the molecular formula C83H131BBr3Cl2FN4O12S and a molecular weight of 1750.48 g/mol. Its IUPAC name is [(1S,2R,3S,8aS)-2,5,5,8a-tetramethyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;[(1S,2R,3S,8aS)-2,5,5,8a-tetramethyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;[(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methyl methanesulfonate;deuterio(fluoro)methane;dichloromethane;tribromoborane.

Molecular Properties

• Compound Name: [(1S,2R,3S,8aS)-2,5,5,8a-tetramethyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;[(1S,2R,3S,8aS)-2,5,5,8a-tetramethyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;[(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methyl methanesulfonate;deuterio(fluoro)methane;dichloromethane;tribromoborane
• PubChem CID: 158803591
• Molecular Formula: C83H131BBr3Cl2FN4O12S
• Molecular Weight: 1750.48 g/mol
• Exact Mass: 1745.66
• IUPAC Name: [(1S,2R,3S,8aS)-2,5,5,8a-tetramethyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;[(1S,2R,3S,8aS)-2,5,5,8a-tetramethyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;[(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methyl methanesulfonate;deuterio(fluoro)methane;dichloromethane;tribromoborane
• SMILES: BrB(Br)Br.COc1cc(OC)cc(C(=O)[C@H]2[C@H](C)[C@@H](CN3CCN(C)CC3)CC3C(C)(C)CCC[C@@]32C)c1.COc1cc(OC)cc(C(=O)[C@H]2[C@H](C)[C@@H](COS(C)(=O)=O)CC3C(C)(C)CCC[C@@]32C)c1.C[C@@H]1[C@@H](CN2CCN(C)CC2)CC2C(C)(C)CCC[C@]2(C)[C@H]1C(=O)c1cc(O)cc(O)c1.ClCCl.[2H]CF
• InChI: InChI=1S/C29H46N2O3.C27H42N2O3.C25H38O6S.CH2Cl2.CH3F.BBr3/c1-20-22(19-31-13-11-30(5)12-14-31)17-25-28(2,3)9-8-10-29(25,4)26(20)27(32)21-15-23(33-6)18-24(16-21)34-7;1-18-20(17-29-11-9-28(5)10-12-29)15-23-26(2,3)7-6-8-27(23,4)24(18)25(32)19-13-21(30)16-22(31)14-19;1-16-18(15-31-32(7,27)28)13-21-24(2,3)9-8-10-25(21,4)22(16)23(26)17-11-19(29-5)14-20(12-17)30-6;2-1-3;1-2;2-1(3)4/h15-16,18,20,22,25-26H,8-14,17,19H2,1-7H3;13-14,16,18,20,23-24,30-31H,6-12,15,17H2,1-5H3;11-12,14,16,18,21-22H,8-10,13,15H2,1-7H3;1H2;1H3;/t20-,22-,25?,26-,29+;18-,20-,23?,24-,27+;16-,18-,21?,22-,25+;;;/m111.../s1/i;;;;1D
• InChIKey: ITUIOJZAHXGMPR-QMVMUMKJSA-N
• XLogP: 19.00
• TPSA: 184.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1750.48
LogP ≤ 5	19.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,8aS)-2,5,5,8a-tetramethyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;[(1S,2R,3S,8aS)-2,5,5,8a-tetramethyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;[(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methyl methanesulfonate;deuterio(fluoro)methane;dichloromethane;tribromoborane?

The IUPAC name of [(1S,2R,3S,8aS)-2,5,5,8a-tetramethyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;[(1S,2R,3S,8aS)-2,5,5,8a-tetramethyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;[(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methyl methanesulfonate;deuterio(fluoro)methane;dichloromethane;tribromoborane (CID 158803591) is [(1S,2R,3S,8aS)-2,5,5,8a-tetramethyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;[(1S,2R,3S,8aS)-2,5,5,8a-tetramethyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;[(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methyl methanesulfonate;deuterio(fluoro)methane;dichloromethane;tribromoborane.

What is the SMILES notation for [(1S,2R,3S,8aS)-2,5,5,8a-tetramethyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;[(1S,2R,3S,8aS)-2,5,5,8a-tetramethyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;[(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methyl methanesulfonate;deuterio(fluoro)methane;dichloromethane;tribromoborane?

The canonical SMILES for [(1S,2R,3S,8aS)-2,5,5,8a-tetramethyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;[(1S,2R,3S,8aS)-2,5,5,8a-tetramethyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;[(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methyl methanesulfonate;deuterio(fluoro)methane;dichloromethane;tribromoborane is BrB(Br)Br.COc1cc(OC)cc(C(=O)[C@H]2[C@H](C)[C@@H](CN3CCN(C)CC3)CC3C(C)(C)CCC[C@@]32C)c1.COc1cc(OC)cc(C(=O)[C@H]2[C@H](C)[C@@H](COS(C)(=O)=O)CC3C(C)(C)CCC[C@@]32C)c1.C[C@@H]1[C@@H](CN2CCN(C)CC2)CC2C(C)(C)CCC[C@]2(C)[C@H]1C(=O)c1cc(O)cc(O)c1.ClCCl.[2H]CF.

What is the InChIKey of [(1S,2R,3S,8aS)-2,5,5,8a-tetramethyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;[(1S,2R,3S,8aS)-2,5,5,8a-tetramethyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;[(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methyl methanesulfonate;deuterio(fluoro)methane;dichloromethane;tribromoborane?

The InChIKey is ITUIOJZAHXGMPR-QMVMUMKJSA-N. The full InChI is InChI=1S/C29H46N2O3.C27H42N2O3.C25H38O6S.CH2Cl2.CH3F.BBr3/c1-20-22(19-31-13-11-30(5)12-14-31)17-25-28(2,3)9-8-10-29(25,4)26(20)27(32)21-15-23(33-6)18-24(16-21)34-7;1-18-20(17-29-11-9-28(5)10-12-29)15-23-26(2,3)7-6-8-27(23,4)24(18)25(32)19-13-21(30)16-22(31)14-19;1-16-18(15-31-32(7,27)28)13-21-24(2,3)9-8-10-25(21,4)22(16)23(26)17-11-19(29-5)14-20(12-17)30-6;2-1-3;1-2;2-1(3)4/h15-16,18,20,22,25-26H,8-14,17,19H2,1-7H3;13-14,16,18,20,23-24,30-31H,6-12,15,17H2,1-5H3;11-12,14,16,18,21-22H,8-10,13,15H2,1-7H3;1H2;1H3;/t20-,22-,25?,26-,29+;18-,20-,23?,24-,27+;16-,18-,21?,22-,25+;;;/m111.../s1/i;;;;1D;.

What are the key properties of [(1S,2R,3S,8aS)-2,5,5,8a-tetramethyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;[(1S,2R,3S,8aS)-2,5,5,8a-tetramethyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;[(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methyl methanesulfonate;deuterio(fluoro)methane;dichloromethane;tribromoborane?

[(1S,2R,3S,8aS)-2,5,5,8a-tetramethyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;[(1S,2R,3S,8aS)-2,5,5,8a-tetramethyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;[(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methyl methanesulfonate;deuterio(fluoro)methane;dichloromethane;tribromoborane has a molecular weight of 1750.48 g/mol, XLogP of 19.00, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,8aS)-2,5,5,8a-tetramethyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;[(1S,2R,3S,8aS)-2,5,5,8a-tetramethyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;[(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methyl methanesulfonate;deuterio(fluoro)methane;dichloromethane;tribromoborane is sourced from PubChem (CID 158803591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).