acetic acid;8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-amine;8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-one;2-N-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine;4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;8-(3-bicyclo[3.3.1]nonanyl)-N-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine;diethyl 2-oxopropanedioate;ethyl 4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;1-fluoro-2-nitrobenzene;methane;toluene

C151H213FN16O18 — CID 161389725

About acetic acid;8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-amine;8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-one;2-N-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine;4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;8-(3-bicyclo[3.3.1]nonanyl)-N-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine;diethyl 2-oxopropanedioate;ethyl 4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;1-fluoro-2-nitrobenzene;methane;toluene

acetic acid;8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-amine;8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-one;2-N-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine;4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;8-(3-bicyclo[3.3.1]nonanyl)-N-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine;diethyl 2-oxopropanedioate;ethyl 4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;1-fluoro-2-nitrobenzene;methane;toluene (PubChem CID 161389725) has the molecular formula C151H213FN16O18 and a molecular weight of 2559.46 g/mol. Its IUPAC name is acetic acid;8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-amine;8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-one;2-N-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine;4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;8-(3-bicyclo[3.3.1]nonanyl)-N-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine;diethyl 2-oxopropanedioate;ethyl 4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;1-fluoro-2-nitrobenzene;methane;toluene.

Molecular Properties

• Compound Name: acetic acid;8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-amine;8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-one;2-N-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine;4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;8-(3-bicyclo[3.3.1]nonanyl)-N-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine;diethyl 2-oxopropanedioate;ethyl 4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;1-fluoro-2-nitrobenzene;methane;toluene
• PubChem CID: 161389725
• Molecular Formula: C151H213FN16O18
• Molecular Weight: 2559.46 g/mol
• Exact Mass: 2557.62
• IUPAC Name: acetic acid;8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-amine;8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-one;2-N-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine;4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;8-(3-bicyclo[3.3.1]nonanyl)-N-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine;diethyl 2-oxopropanedioate;ethyl 4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;1-fluoro-2-nitrobenzene;methane;toluene
• SMILES: C.CC(=O)O.CCOC(=O)C(=O)C(=O)OCC.CCOC(=O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CC3CCCC(C3)C2)c1=O.Cc1ccccc1.NC1CC2CCC(C1)N2C1CC2CCCC(C2)C1.Nc1ccccc1NC1C[C@H]2CC[C@@H](C1)N2C1CC2CCCC(C2)C1.O=C(O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CC3CCCC(C3)C2)c1=O.O=C1CC2CCC(C1)N2C1CC2CCCC(C2)C1.O=[N+]([O-])c1ccccc1F.O=[N+]([O-])c1ccccc1NC1CC2CCC(C1)N2C1CC2CCCC(C2)C1
• InChI: InChI=1S/C27H35N3O3.C25H31N3O3.C22H31N3O2.C22H33N3.C16H28N2.C16H25NO.C7H10O5.C7H8.C6H4FNO2.C2H4O2.CH4/c1-2-33-27(32)25-26(31)30(24-9-4-3-8-23(24)28-25)22-15-19-10-11-20(16-22)29(19)21-13-17-6-5-7-18(12-17)14-21;29-24-23(25(30)31)26-21-6-1-2-7-22(21)28(24)20-13-17-8-9-18(14-20)27(17)19-11-15-4-3-5-16(10-15)12-19;26-25(27)22-7-2-1-6-21(22)23-17-13-18-8-9-19(14-17)24(18)20-11-15-4-3-5-16(10-15)12-20;23-21-6-1-2-7-22(21)24-17-13-18-8-9-19(14-17)25(18)20-11-15-4-3-5-16(10-15)12-20;17-13-9-14-4-5-15(10-13)18(14)16-7-11-2-1-3-12(6-11)8-16;18-16-9-13-4-5-14(10-16)17(13)15-7-11-2-1-3-12(6-11)8-15;1-3-11-6(9)5(8)7(10)12-4-2;1-7-5-3-2-4-6-7;7-5-3-1-2-4-6(5)8(9)10;1-2(3)4;/h3-4,8-9,17-22H,2,5-7,10-16H2,1H3;1-2,6-7,15-20H,3-5,8-14H2,(H,30,31);1-2,6-7,15-20,23H,3-5,8-14H2;1-2,6-7,15-20,24H,3-5,8-14,23H2;11-16H,1-10,17H2;11-15H,1-10H2;3-4H2,1-2H3;2-6H,1H3;1-4H;1H3,(H,3,4);1H4/t17?,18?,19-,20+,21?,22?;15?,16?,17-,18+,19?,20?;;15?,16?,17?,18-,19+,20?
• InChIKey: ZYNJSVBRYVSVBI-SICOWUBISA-N
• XLogP: 28.76
• TPSA: 439.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 21
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2559.46
LogP ≤ 5	28.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-amine;8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-one;2-N-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine;4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;8-(3-bicyclo[3.3.1]nonanyl)-N-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine;diethyl 2-oxopropanedioate;ethyl 4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;1-fluoro-2-nitrobenzene;methane;toluene?

The IUPAC name of acetic acid;8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-amine;8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-one;2-N-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine;4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;8-(3-bicyclo[3.3.1]nonanyl)-N-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine;diethyl 2-oxopropanedioate;ethyl 4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;1-fluoro-2-nitrobenzene;methane;toluene (CID 161389725) is acetic acid;8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-amine;8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-one;2-N-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine;4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;8-(3-bicyclo[3.3.1]nonanyl)-N-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine;diethyl 2-oxopropanedioate;ethyl 4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;1-fluoro-2-nitrobenzene;methane;toluene.

What is the SMILES notation for acetic acid;8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-amine;8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-one;2-N-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine;4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;8-(3-bicyclo[3.3.1]nonanyl)-N-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine;diethyl 2-oxopropanedioate;ethyl 4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;1-fluoro-2-nitrobenzene;methane;toluene?

The canonical SMILES for acetic acid;8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-amine;8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-one;2-N-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine;4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;8-(3-bicyclo[3.3.1]nonanyl)-N-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine;diethyl 2-oxopropanedioate;ethyl 4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;1-fluoro-2-nitrobenzene;methane;toluene is C.CC(=O)O.CCOC(=O)C(=O)C(=O)OCC.CCOC(=O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CC3CCCC(C3)C2)c1=O.Cc1ccccc1.NC1CC2CCC(C1)N2C1CC2CCCC(C2)C1.Nc1ccccc1NC1C[C@H]2CC[C@@H](C1)N2C1CC2CCCC(C2)C1.O=C(O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CC3CCCC(C3)C2)c1=O.O=C1CC2CCC(C1)N2C1CC2CCCC(C2)C1.O=[N+]([O-])c1ccccc1F.O=[N+]([O-])c1ccccc1NC1CC2CCC(C1)N2C1CC2CCCC(C2)C1.

What is the InChIKey of acetic acid;8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-amine;8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-one;2-N-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine;4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;8-(3-bicyclo[3.3.1]nonanyl)-N-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine;diethyl 2-oxopropanedioate;ethyl 4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;1-fluoro-2-nitrobenzene;methane;toluene?

The InChIKey is ZYNJSVBRYVSVBI-SICOWUBISA-N. The full InChI is InChI=1S/C27H35N3O3.C25H31N3O3.C22H31N3O2.C22H33N3.C16H28N2.C16H25NO.C7H10O5.C7H8.C6H4FNO2.C2H4O2.CH4/c1-2-33-27(32)25-26(31)30(24-9-4-3-8-23(24)28-25)22-15-19-10-11-20(16-22)29(19)21-13-17-6-5-7-18(12-17)14-21;29-24-23(25(30)31)26-21-6-1-2-7-22(21)28(24)20-13-17-8-9-18(14-20)27(17)19-11-15-4-3-5-16(10-15)12-19;26-25(27)22-7-2-1-6-21(22)23-17-13-18-8-9-19(14-17)24(18)20-11-15-4-3-5-16(10-15)12-20;23-21-6-1-2-7-22(21)24-17-13-18-8-9-19(14-17)25(18)20-11-15-4-3-5-16(10-15)12-20;17-13-9-14-4-5-15(10-13)18(14)16-7-11-2-1-3-12(6-11)8-16;18-16-9-13-4-5-14(10-16)17(13)15-7-11-2-1-3-12(6-11)8-15;1-3-11-6(9)5(8)7(10)12-4-2;1-7-5-3-2-4-6-7;7-5-3-1-2-4-6(5)8(9)10;1-2(3)4;/h3-4,8-9,17-22H,2,5-7,10-16H2,1H3;1-2,6-7,15-20H,3-5,8-14H2,(H,30,31);1-2,6-7,15-20,23H,3-5,8-14H2;1-2,6-7,15-20,24H,3-5,8-14,23H2;11-16H,1-10,17H2;11-15H,1-10H2;3-4H2,1-2H3;2-6H,1H3;1-4H;1H3,(H,3,4);1H4/t17?,18?,19-,20+,21?,22?;15?,16?,17-,18+,19?,20?;;15?,16?,17?,18-,19+,20?;;;;;;;.

What are the key properties of acetic acid;8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-amine;8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-one;2-N-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine;4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;8-(3-bicyclo[3.3.1]nonanyl)-N-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine;diethyl 2-oxopropanedioate;ethyl 4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;1-fluoro-2-nitrobenzene;methane;toluene?

acetic acid;8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-amine;8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-one;2-N-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine;4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;8-(3-bicyclo[3.3.1]nonanyl)-N-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine;diethyl 2-oxopropanedioate;ethyl 4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;1-fluoro-2-nitrobenzene;methane;toluene has a molecular weight of 2559.46 g/mol, XLogP of 28.76, 21 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-amine;8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-one;2-N-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine;4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;8-(3-bicyclo[3.3.1]nonanyl)-N-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine;diethyl 2-oxopropanedioate;ethyl 4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;1-fluoro-2-nitrobenzene;methane;toluene is sourced from PubChem (CID 161389725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).