[(2R)-3-acetyloxy-5-phenyl-9-(trifluoromethyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-2-yl]methyl acetate;9-tert-butyl-1-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-3-carbonitrile;9-tert-butyl-5-phenyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridine-3-carboxamide;(2R,3S)-2-(hydroxymethyl)-5-phenyl-9-(trifluoromethyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-3-ol;N-[(3S)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]acetamide;[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl] N-[2-(dimethylamino)ethyl]carbamate

C136H153F12N15O12 — CID 159432158

About [(2R)-3-acetyloxy-5-phenyl-9-(trifluoromethyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-2-yl]methyl acetate;9-tert-butyl-1-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-3-carbonitrile;9-tert-butyl-5-phenyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridine-3-carboxamide;(2R,3S)-2-(hydroxymethyl)-5-phenyl-9-(trifluoromethyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-3-ol;N-[(3S)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]acetamide;[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl] N-[2-(dimethylamino)ethyl]carbamate

[(2R)-3-acetyloxy-5-phenyl-9-(trifluoromethyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-2-yl]methyl acetate;9-tert-butyl-1-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-3-carbonitrile;9-tert-butyl-5-phenyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridine-3-carboxamide;(2R,3S)-2-(hydroxymethyl)-5-phenyl-9-(trifluoromethyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-3-ol;N-[(3S)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]acetamide;[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl] N-[2-(dimethylamino)ethyl]carbamate (PubChem CID 159432158) has the molecular formula C136H153F12N15O12 and a molecular weight of 2417.79 g/mol. Its IUPAC name is [(2R)-3-acetyloxy-5-phenyl-9-(trifluoromethyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-2-yl]methyl acetate;9-tert-butyl-1-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-3-carbonitrile;9-tert-butyl-5-phenyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridine-3-carboxamide;(2R,3S)-2-(hydroxymethyl)-5-phenyl-9-(trifluoromethyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-3-ol;N-[(3S)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]acetamide;[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl] N-[2-(dimethylamino)ethyl]carbamate.

Molecular Properties

• Compound Name: [(2R)-3-acetyloxy-5-phenyl-9-(trifluoromethyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-2-yl]methyl acetate;9-tert-butyl-1-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-3-carbonitrile;9-tert-butyl-5-phenyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridine-3-carboxamide;(2R,3S)-2-(hydroxymethyl)-5-phenyl-9-(trifluoromethyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-3-ol;N-[(3S)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]acetamide;[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl] N-[2-(dimethylamino)ethyl]carbamate
• PubChem CID: 159432158
• Molecular Formula: C136H153F12N15O12
• Molecular Weight: 2417.79 g/mol
• Exact Mass: 2416.16
• IUPAC Name: [(2R)-3-acetyloxy-5-phenyl-9-(trifluoromethyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-2-yl]methyl acetate;9-tert-butyl-1-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-3-carbonitrile;9-tert-butyl-5-phenyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridine-3-carboxamide;(2R,3S)-2-(hydroxymethyl)-5-phenyl-9-(trifluoromethyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-3-ol;N-[(3S)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]acetamide;[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl] N-[2-(dimethylamino)ethyl]carbamate
• SMILES: CC(=O)N[C@@H]1COC2c3cc(C(F)(F)F)ccc3NC(c3ccccc3)C2C1.CC(=O)OC[C@H]1NC2c3cc(C(F)(F)F)ccc3NC(c3ccccc3)C2CC1OC(C)=O.CC(C)(C)c1ccc2c(c1)C1NCC(C(N)=O)CC1C(c1ccccc1)N2.CN(C)CCNC(=O)OC1COC2c3cc(C(F)(F)F)ccc3NC(c3ccccc3)C2C1.CN1CC(C#N)CC2C(c3ccccc3)Nc3ccc(C(C)(C)C)cc3C21.OC[C@H]1NC2c3cc(C(F)(F)F)ccc3NC(c3ccccc3)C2C[C@@H]1O
• InChI: InChI=1S/C24H28F3N3O3.C24H25F3N2O4.C24H29N3.C23H29N3O.C21H21F3N2O2.C20H21F3N2O2/c1-30(2)11-10-28-23(31)33-17-13-19-21(15-6-4-3-5-7-15)29-20-9-8-16(24(25,26)27)12-18(20)22(19)32-14-17;1-13(30)32-12-20-21(33-14(2)31)11-18-22(15-6-4-3-5-7-15)28-19-9-8-16(24(25,26)27)10-17(19)23(18)29-20;1-24(2,3)18-10-11-21-19(13-18)23-20(12-16(14-25)15-27(23)4)22(26-21)17-8-6-5-7-9-17;1-23(2,3)16-9-10-19-17(12-16)21-18(11-15(13-25-21)22(24)27)20(26-19)14-7-5-4-6-8-14;1-12(27)25-15-10-17-19(13-5-3-2-4-6-13)26-18-8-7-14(21(22,23)24)9-16(18)20(17)28-11-15;21-20(22,23)12-6-7-15-13(8-12)19-14(9-17(27)16(10-26)25-19)18(24-15)11-4-2-1-3-5-11/h3-9,12,17,19,21-22,29H,10-11,13-14H2,1-2H3,(H,28,31);3-10,18,20-23,28-29H,11-12H2,1-2H3;5-11,13,16,20,22-23,26H,12,15H2,1-4H3;4-10,12,15,18,20-21,25-26H,11,13H2,1-3H3,(H2,24,27);2-9,15,17,19-20,26H,10-11H2,1H3,(H,25,27);1-8,14,16-19,24-27H,9-10H2/t;18?,20-,21?,22?,23?;;;15-,17?,19?,20?;14?,16-,17+,18?,19?/m.1..01/s1
• InChIKey: LRCQFQBQZPWWJD-NTPYXHBHSA-N
• XLogP: 25.88
• TPSA: 360.58 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2417.79
LogP ≤ 5	25.88
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-acetyloxy-5-phenyl-9-(trifluoromethyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-2-yl]methyl acetate;9-tert-butyl-1-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-3-carbonitrile;9-tert-butyl-5-phenyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridine-3-carboxamide;(2R,3S)-2-(hydroxymethyl)-5-phenyl-9-(trifluoromethyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-3-ol;N-[(3S)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]acetamide;[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl] N-[2-(dimethylamino)ethyl]carbamate?

The IUPAC name of [(2R)-3-acetyloxy-5-phenyl-9-(trifluoromethyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-2-yl]methyl acetate;9-tert-butyl-1-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-3-carbonitrile;9-tert-butyl-5-phenyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridine-3-carboxamide;(2R,3S)-2-(hydroxymethyl)-5-phenyl-9-(trifluoromethyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-3-ol;N-[(3S)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]acetamide;[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl] N-[2-(dimethylamino)ethyl]carbamate (CID 159432158) is [(2R)-3-acetyloxy-5-phenyl-9-(trifluoromethyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-2-yl]methyl acetate;9-tert-butyl-1-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-3-carbonitrile;9-tert-butyl-5-phenyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridine-3-carboxamide;(2R,3S)-2-(hydroxymethyl)-5-phenyl-9-(trifluoromethyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-3-ol;N-[(3S)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]acetamide;[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl] N-[2-(dimethylamino)ethyl]carbamate.

What is the SMILES notation for [(2R)-3-acetyloxy-5-phenyl-9-(trifluoromethyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-2-yl]methyl acetate;9-tert-butyl-1-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-3-carbonitrile;9-tert-butyl-5-phenyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridine-3-carboxamide;(2R,3S)-2-(hydroxymethyl)-5-phenyl-9-(trifluoromethyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-3-ol;N-[(3S)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]acetamide;[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl] N-[2-(dimethylamino)ethyl]carbamate?

The canonical SMILES for [(2R)-3-acetyloxy-5-phenyl-9-(trifluoromethyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-2-yl]methyl acetate;9-tert-butyl-1-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-3-carbonitrile;9-tert-butyl-5-phenyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridine-3-carboxamide;(2R,3S)-2-(hydroxymethyl)-5-phenyl-9-(trifluoromethyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-3-ol;N-[(3S)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]acetamide;[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl] N-[2-(dimethylamino)ethyl]carbamate is CC(=O)N[C@@H]1COC2c3cc(C(F)(F)F)ccc3NC(c3ccccc3)C2C1.CC(=O)OC[C@H]1NC2c3cc(C(F)(F)F)ccc3NC(c3ccccc3)C2CC1OC(C)=O.CC(C)(C)c1ccc2c(c1)C1NCC(C(N)=O)CC1C(c1ccccc1)N2.CN(C)CCNC(=O)OC1COC2c3cc(C(F)(F)F)ccc3NC(c3ccccc3)C2C1.CN1CC(C#N)CC2C(c3ccccc3)Nc3ccc(C(C)(C)C)cc3C21.OC[C@H]1NC2c3cc(C(F)(F)F)ccc3NC(c3ccccc3)C2C[C@@H]1O.

What is the InChIKey of [(2R)-3-acetyloxy-5-phenyl-9-(trifluoromethyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-2-yl]methyl acetate;9-tert-butyl-1-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-3-carbonitrile;9-tert-butyl-5-phenyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridine-3-carboxamide;(2R,3S)-2-(hydroxymethyl)-5-phenyl-9-(trifluoromethyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-3-ol;N-[(3S)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]acetamide;[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl] N-[2-(dimethylamino)ethyl]carbamate?

The InChIKey is LRCQFQBQZPWWJD-NTPYXHBHSA-N. The full InChI is InChI=1S/C24H28F3N3O3.C24H25F3N2O4.C24H29N3.C23H29N3O.C21H21F3N2O2.C20H21F3N2O2/c1-30(2)11-10-28-23(31)33-17-13-19-21(15-6-4-3-5-7-15)29-20-9-8-16(24(25,26)27)12-18(20)22(19)32-14-17;1-13(30)32-12-20-21(33-14(2)31)11-18-22(15-6-4-3-5-7-15)28-19-9-8-16(24(25,26)27)10-17(19)23(18)29-20;1-24(2,3)18-10-11-21-19(13-18)23-20(12-16(14-25)15-27(23)4)22(26-21)17-8-6-5-7-9-17;1-23(2,3)16-9-10-19-17(12-16)21-18(11-15(13-25-21)22(24)27)20(26-19)14-7-5-4-6-8-14;1-12(27)25-15-10-17-19(13-5-3-2-4-6-13)26-18-8-7-14(21(22,23)24)9-16(18)20(17)28-11-15;21-20(22,23)12-6-7-15-13(8-12)19-14(9-17(27)16(10-26)25-19)18(24-15)11-4-2-1-3-5-11/h3-9,12,17,19,21-22,29H,10-11,13-14H2,1-2H3,(H,28,31);3-10,18,20-23,28-29H,11-12H2,1-2H3;5-11,13,16,20,22-23,26H,12,15H2,1-4H3;4-10,12,15,18,20-21,25-26H,11,13H2,1-3H3,(H2,24,27);2-9,15,17,19-20,26H,10-11H2,1H3,(H,25,27);1-8,14,16-19,24-27H,9-10H2/t;18?,20-,21?,22?,23?;;;15-,17?,19?,20?;14?,16-,17+,18?,19?/m.1..01/s1.

What are the key properties of [(2R)-3-acetyloxy-5-phenyl-9-(trifluoromethyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-2-yl]methyl acetate;9-tert-butyl-1-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-3-carbonitrile;9-tert-butyl-5-phenyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridine-3-carboxamide;(2R,3S)-2-(hydroxymethyl)-5-phenyl-9-(trifluoromethyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-3-ol;N-[(3S)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]acetamide;[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl] N-[2-(dimethylamino)ethyl]carbamate?

[(2R)-3-acetyloxy-5-phenyl-9-(trifluoromethyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-2-yl]methyl acetate;9-tert-butyl-1-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-3-carbonitrile;9-tert-butyl-5-phenyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridine-3-carboxamide;(2R,3S)-2-(hydroxymethyl)-5-phenyl-9-(trifluoromethyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-3-ol;N-[(3S)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]acetamide;[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl] N-[2-(dimethylamino)ethyl]carbamate has a molecular weight of 2417.79 g/mol, XLogP of 25.88, 16 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-acetyloxy-5-phenyl-9-(trifluoromethyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-2-yl]methyl acetate;9-tert-butyl-1-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-3-carbonitrile;9-tert-butyl-5-phenyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridine-3-carboxamide;(2R,3S)-2-(hydroxymethyl)-5-phenyl-9-(trifluoromethyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridin-3-ol;N-[(3S)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]acetamide;[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl] N-[2-(dimethylamino)ethyl]carbamate is sourced from PubChem (CID 159432158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).