acetonitrile;(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;bis([(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate);N-[(2S)-1-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;methane;4-methylbenzenesulfonic acid;2-methyloxolane

C108H175BN8O20S — CID 159436629

About acetonitrile;(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;bis([(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate);N-[(2S)-1-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;methane;4-methylbenzenesulfonic acid;2-methyloxolane

acetonitrile;(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;bis([(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate);N-[(2S)-1-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;methane;4-methylbenzenesulfonic acid;2-methyloxolane (PubChem CID 159436629) has the molecular formula C108H175BN8O20S and a molecular weight of 1948.50 g/mol. Its IUPAC name is acetonitrile;(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;bis([(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate);N-[(2S)-1-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;methane;4-methylbenzenesulfonic acid;2-methyloxolane.

Molecular Properties

• Compound Name: acetonitrile;(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;bis([(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate);N-[(2S)-1-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;methane;4-methylbenzenesulfonic acid;2-methyloxolane
• PubChem CID: 159436629
• Molecular Formula: C108H175BN8O20S
• Molecular Weight: 1948.50 g/mol
• Exact Mass: 1947.27
• IUPAC Name: acetonitrile;(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;bis([(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate);N-[(2S)-1-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;methane;4-methylbenzenesulfonic acid;2-methyloxolane
• SMILES: C.C.CC#N.CC1CCCO1.COc1cc2c(cc1OC)[C@H]1C[C@@H](O)[C@H](CC(C)C)CN1CC2.COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN1CC2.COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN1CC2.COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](NB(C)O)C(C)C)[C@H](CC(C)C)CN1CC2.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C25H41BN2O5.2C24H38N2O4.C19H29NO3.C7H8O3S.C5H10O.C2H3N.2CH4/c1-15(2)10-18-14-28-9-8-17-11-22(31-6)23(32-7)12-19(17)20(28)13-21(18)33-25(29)24(16(3)4)27-26(5)30;2*1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4;1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21;1-6-2-4-7(5-3-6)11(8,9)10;1-5-3-2-4-6-5;1-2-3;;/h11-12,15-16,18,20-21,24,27,30H,8-10,13-14H2,1-7H3;2*10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3;8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3;2-5H,1H3,(H,8,9,10);5H,2-4H2,1H3;1H3;2*1H4/t18-,20-,21-,24+;2*17-,19-,20-,23+;14-,16-,17-;;;;;/m1111...../s1
• InChIKey: PRPWJBNOCLDIHR-ZUACGIIBSA-N
• XLogP: 17.69
• TPSA: 357.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 28
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1948.50
LogP ≤ 5	17.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetonitrile;(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;bis([(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate);N-[(2S)-1-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;methane;4-methylbenzenesulfonic acid;2-methyloxolane?

The IUPAC name of acetonitrile;(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;bis([(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate);N-[(2S)-1-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;methane;4-methylbenzenesulfonic acid;2-methyloxolane (CID 159436629) is acetonitrile;(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;bis([(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate);N-[(2S)-1-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;methane;4-methylbenzenesulfonic acid;2-methyloxolane.

What is the SMILES notation for acetonitrile;(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;bis([(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate);N-[(2S)-1-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;methane;4-methylbenzenesulfonic acid;2-methyloxolane?

The canonical SMILES for acetonitrile;(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;bis([(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate);N-[(2S)-1-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;methane;4-methylbenzenesulfonic acid;2-methyloxolane is C.C.CC#N.CC1CCCO1.COc1cc2c(cc1OC)[C@H]1C[C@@H](O)[C@H](CC(C)C)CN1CC2.COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN1CC2.COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN1CC2.COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](NB(C)O)C(C)C)[C@H](CC(C)C)CN1CC2.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of acetonitrile;(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;bis([(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate);N-[(2S)-1-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;methane;4-methylbenzenesulfonic acid;2-methyloxolane?

The InChIKey is PRPWJBNOCLDIHR-ZUACGIIBSA-N. The full InChI is InChI=1S/C25H41BN2O5.2C24H38N2O4.C19H29NO3.C7H8O3S.C5H10O.C2H3N.2CH4/c1-15(2)10-18-14-28-9-8-17-11-22(31-6)23(32-7)12-19(17)20(28)13-21(18)33-25(29)24(16(3)4)27-26(5)30;2*1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4;1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21;1-6-2-4-7(5-3-6)11(8,9)10;1-5-3-2-4-6-5;1-2-3;;/h11-12,15-16,18,20-21,24,27,30H,8-10,13-14H2,1-7H3;2*10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3;8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3;2-5H,1H3,(H,8,9,10);5H,2-4H2,1H3;1H3;2*1H4/t18-,20-,21-,24+;2*17-,19-,20-,23+;14-,16-,17-;;;;;/m1111...../s1.

What are the key properties of acetonitrile;(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;bis([(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate);N-[(2S)-1-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;methane;4-methylbenzenesulfonic acid;2-methyloxolane?

acetonitrile;(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;bis([(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate);N-[(2S)-1-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;methane;4-methylbenzenesulfonic acid;2-methyloxolane has a molecular weight of 1948.50 g/mol, XLogP of 17.69, 28 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;bis([(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate);N-[(2S)-1-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;methane;4-methylbenzenesulfonic acid;2-methyloxolane is sourced from PubChem (CID 159436629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).