(3aR,4R,5S,6aS)-1-[2-(3,4-dimethylphenyl)ethyl]-5-methyl-4-(nitromethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one;(4R,5S)-6a-hydroxy-1-[2-(3-methoxyphenyl)ethyl]-5-methyl-4-(nitromethyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]pyrrol-2-one;methyl (2S)-3-(3,4-dimethylphenyl)-2-[(4R,5S)-5-methyl-4-(nitromethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]propanoate;methyl (1R,9S,13S,14R,15S)-4,5,15-trimethyl-14-(nitromethyl)-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-9-carboxylate;(1R,13S,14R,15S)-4,5,15-trimethyl-14-(nitromethyl)-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-trien-11-one

C98H128N10O21 — CID 160835916

About (3aR,4R,5S,6aS)-1-[2-(3,4-dimethylphenyl)ethyl]-5-methyl-4-(nitromethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one;(4R,5S)-6a-hydroxy-1-[2-(3-methoxyphenyl)ethyl]-5-methyl-4-(nitromethyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]pyrrol-2-one;methyl (2S)-3-(3,4-dimethylphenyl)-2-[(4R,5S)-5-methyl-4-(nitromethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]propanoate;methyl (1R,9S,13S,14R,15S)-4,5,15-trimethyl-14-(nitromethyl)-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-9-carboxylate;(1R,13S,14R,15S)-4,5,15-trimethyl-14-(nitromethyl)-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-trien-11-one

(3aR,4R,5S,6aS)-1-[2-(3,4-dimethylphenyl)ethyl]-5-methyl-4-(nitromethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one;(4R,5S)-6a-hydroxy-1-[2-(3-methoxyphenyl)ethyl]-5-methyl-4-(nitromethyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]pyrrol-2-one;methyl (2S)-3-(3,4-dimethylphenyl)-2-[(4R,5S)-5-methyl-4-(nitromethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]propanoate;methyl (1R,9S,13S,14R,15S)-4,5,15-trimethyl-14-(nitromethyl)-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-9-carboxylate;(1R,13S,14R,15S)-4,5,15-trimethyl-14-(nitromethyl)-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-trien-11-one (PubChem CID 160835916) has the molecular formula C98H128N10O21 and a molecular weight of 1782.15 g/mol. Its IUPAC name is (3aR,4R,5S,6aS)-1-[2-(3,4-dimethylphenyl)ethyl]-5-methyl-4-(nitromethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one;(4R,5S)-6a-hydroxy-1-[2-(3-methoxyphenyl)ethyl]-5-methyl-4-(nitromethyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]pyrrol-2-one;methyl (2S)-3-(3,4-dimethylphenyl)-2-[(4R,5S)-5-methyl-4-(nitromethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]propanoate;methyl (1R,9S,13S,14R,15S)-4,5,15-trimethyl-14-(nitromethyl)-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-9-carboxylate;(1R,13S,14R,15S)-4,5,15-trimethyl-14-(nitromethyl)-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-trien-11-one.

Molecular Properties

• Compound Name: (3aR,4R,5S,6aS)-1-[2-(3,4-dimethylphenyl)ethyl]-5-methyl-4-(nitromethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one;(4R,5S)-6a-hydroxy-1-[2-(3-methoxyphenyl)ethyl]-5-methyl-4-(nitromethyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]pyrrol-2-one;methyl (2S)-3-(3,4-dimethylphenyl)-2-[(4R,5S)-5-methyl-4-(nitromethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]propanoate;methyl (1R,9S,13S,14R,15S)-4,5,15-trimethyl-14-(nitromethyl)-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-9-carboxylate;(1R,13S,14R,15S)-4,5,15-trimethyl-14-(nitromethyl)-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-trien-11-one
• PubChem CID: 160835916
• Molecular Formula: C98H128N10O21
• Molecular Weight: 1782.15 g/mol
• Exact Mass: 1780.93
• IUPAC Name: (3aR,4R,5S,6aS)-1-[2-(3,4-dimethylphenyl)ethyl]-5-methyl-4-(nitromethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one;(4R,5S)-6a-hydroxy-1-[2-(3-methoxyphenyl)ethyl]-5-methyl-4-(nitromethyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]pyrrol-2-one;methyl (2S)-3-(3,4-dimethylphenyl)-2-[(4R,5S)-5-methyl-4-(nitromethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]propanoate;methyl (1R,9S,13S,14R,15S)-4,5,15-trimethyl-14-(nitromethyl)-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-9-carboxylate;(1R,13S,14R,15S)-4,5,15-trimethyl-14-(nitromethyl)-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-trien-11-one
• SMILES: COC(=O)[C@@H]1Cc2cc(C)c(C)cc2[C@@]23C[C@H](C)[C@@H](C[N+](=O)[O-])[C@@H]2CC(=O)N13.COC(=O)[C@H](Cc1ccc(C)c(C)c1)N1C(=O)CC2C1C[C@H](C)[C@H]2C[N+](=O)[O-].COc1cccc(CCN2C(=O)CC3[C@H](C[N+](=O)[O-])[C@@H](C)CC32O)c1.Cc1cc2c(cc1C)[C@@]13C[C@H](C)[C@@H](C[N+](=O)[O-])[C@@H]1CC(=O)N3CC2.Cc1ccc(CCN2C(=O)C[C@@H]3[C@H](C[N+](=O)[O-])[C@@H](C)C[C@@H]32)cc1C
• InChI: InChI=1S/C21H26N2O5.C21H28N2O5.C19H24N2O3.C19H26N2O3.C18H24N2O5/c1-11-5-14-7-18(20(25)28-4)23-19(24)8-17-15(10-22(26)27)13(3)9-21(17,23)16(14)6-12(11)2;1-12-5-6-15(7-13(12)2)9-19(21(25)28-4)23-18-8-14(3)17(11-22(26)27)16(18)10-20(23)24;1-11-6-14-4-5-20-18(22)8-17-15(10-21(23)24)13(3)9-19(17,20)16(14)7-12(11)2;1-12-4-5-15(8-13(12)2)6-7-20-18-9-14(3)17(11-21(23)24)16(18)10-19(20)22;1-12-10-18(22)16(15(12)11-20(23)24)9-17(21)19(18)7-6-13-4-3-5-14(8-13)25-2/h5-6,13,15,17-18H,7-10H2,1-4H3;5-7,14,16-19H,8-11H2,1-4H3;6-7,13,15,17H,4-5,8-10H2,1-3H3;4-5,8,14,16-18H,6-7,9-11H2,1-3H3;3-5,8,12,15-16,22H,6-7,9-11H2,1-2H3/t13-,15+,17-,18-,21-;14-,16?,17+,18?,19-;13-,15+,17-,19-;14-,16+,17+,18-;12-,15+,16?,18?/m00000/s1
• InChIKey: SHKHNQYCELMWOV-NSBFDEHJSA-N
• XLogP: 12.45
• TPSA: 399.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1782.15
LogP ≤ 5	12.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5S,6aS)-1-[2-(3,4-dimethylphenyl)ethyl]-5-methyl-4-(nitromethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one;(4R,5S)-6a-hydroxy-1-[2-(3-methoxyphenyl)ethyl]-5-methyl-4-(nitromethyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]pyrrol-2-one;methyl (2S)-3-(3,4-dimethylphenyl)-2-[(4R,5S)-5-methyl-4-(nitromethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]propanoate;methyl (1R,9S,13S,14R,15S)-4,5,15-trimethyl-14-(nitromethyl)-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-9-carboxylate;(1R,13S,14R,15S)-4,5,15-trimethyl-14-(nitromethyl)-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-trien-11-one?

The IUPAC name of (3aR,4R,5S,6aS)-1-[2-(3,4-dimethylphenyl)ethyl]-5-methyl-4-(nitromethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one;(4R,5S)-6a-hydroxy-1-[2-(3-methoxyphenyl)ethyl]-5-methyl-4-(nitromethyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]pyrrol-2-one;methyl (2S)-3-(3,4-dimethylphenyl)-2-[(4R,5S)-5-methyl-4-(nitromethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]propanoate;methyl (1R,9S,13S,14R,15S)-4,5,15-trimethyl-14-(nitromethyl)-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-9-carboxylate;(1R,13S,14R,15S)-4,5,15-trimethyl-14-(nitromethyl)-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-trien-11-one (CID 160835916) is (3aR,4R,5S,6aS)-1-[2-(3,4-dimethylphenyl)ethyl]-5-methyl-4-(nitromethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one;(4R,5S)-6a-hydroxy-1-[2-(3-methoxyphenyl)ethyl]-5-methyl-4-(nitromethyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]pyrrol-2-one;methyl (2S)-3-(3,4-dimethylphenyl)-2-[(4R,5S)-5-methyl-4-(nitromethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]propanoate;methyl (1R,9S,13S,14R,15S)-4,5,15-trimethyl-14-(nitromethyl)-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-9-carboxylate;(1R,13S,14R,15S)-4,5,15-trimethyl-14-(nitromethyl)-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-trien-11-one.

What is the SMILES notation for (3aR,4R,5S,6aS)-1-[2-(3,4-dimethylphenyl)ethyl]-5-methyl-4-(nitromethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one;(4R,5S)-6a-hydroxy-1-[2-(3-methoxyphenyl)ethyl]-5-methyl-4-(nitromethyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]pyrrol-2-one;methyl (2S)-3-(3,4-dimethylphenyl)-2-[(4R,5S)-5-methyl-4-(nitromethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]propanoate;methyl (1R,9S,13S,14R,15S)-4,5,15-trimethyl-14-(nitromethyl)-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-9-carboxylate;(1R,13S,14R,15S)-4,5,15-trimethyl-14-(nitromethyl)-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-trien-11-one?

The canonical SMILES for (3aR,4R,5S,6aS)-1-[2-(3,4-dimethylphenyl)ethyl]-5-methyl-4-(nitromethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one;(4R,5S)-6a-hydroxy-1-[2-(3-methoxyphenyl)ethyl]-5-methyl-4-(nitromethyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]pyrrol-2-one;methyl (2S)-3-(3,4-dimethylphenyl)-2-[(4R,5S)-5-methyl-4-(nitromethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]propanoate;methyl (1R,9S,13S,14R,15S)-4,5,15-trimethyl-14-(nitromethyl)-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-9-carboxylate;(1R,13S,14R,15S)-4,5,15-trimethyl-14-(nitromethyl)-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-trien-11-one is COC(=O)[C@@H]1Cc2cc(C)c(C)cc2[C@@]23C[C@H](C)[C@@H](C[N+](=O)[O-])[C@@H]2CC(=O)N13.COC(=O)[C@H](Cc1ccc(C)c(C)c1)N1C(=O)CC2C1C[C@H](C)[C@H]2C[N+](=O)[O-].COc1cccc(CCN2C(=O)CC3[C@H](C[N+](=O)[O-])[C@@H](C)CC32O)c1.Cc1cc2c(cc1C)[C@@]13C[C@H](C)[C@@H](C[N+](=O)[O-])[C@@H]1CC(=O)N3CC2.Cc1ccc(CCN2C(=O)C[C@@H]3[C@H](C[N+](=O)[O-])[C@@H](C)C[C@@H]32)cc1C.

What is the InChIKey of (3aR,4R,5S,6aS)-1-[2-(3,4-dimethylphenyl)ethyl]-5-methyl-4-(nitromethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one;(4R,5S)-6a-hydroxy-1-[2-(3-methoxyphenyl)ethyl]-5-methyl-4-(nitromethyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]pyrrol-2-one;methyl (2S)-3-(3,4-dimethylphenyl)-2-[(4R,5S)-5-methyl-4-(nitromethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]propanoate;methyl (1R,9S,13S,14R,15S)-4,5,15-trimethyl-14-(nitromethyl)-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-9-carboxylate;(1R,13S,14R,15S)-4,5,15-trimethyl-14-(nitromethyl)-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-trien-11-one?

The InChIKey is SHKHNQYCELMWOV-NSBFDEHJSA-N. The full InChI is InChI=1S/C21H26N2O5.C21H28N2O5.C19H24N2O3.C19H26N2O3.C18H24N2O5/c1-11-5-14-7-18(20(25)28-4)23-19(24)8-17-15(10-22(26)27)13(3)9-21(17,23)16(14)6-12(11)2;1-12-5-6-15(7-13(12)2)9-19(21(25)28-4)23-18-8-14(3)17(11-22(26)27)16(18)10-20(23)24;1-11-6-14-4-5-20-18(22)8-17-15(10-21(23)24)13(3)9-19(17,20)16(14)7-12(11)2;1-12-4-5-15(8-13(12)2)6-7-20-18-9-14(3)17(11-21(23)24)16(18)10-19(20)22;1-12-10-18(22)16(15(12)11-20(23)24)9-17(21)19(18)7-6-13-4-3-5-14(8-13)25-2/h5-6,13,15,17-18H,7-10H2,1-4H3;5-7,14,16-19H,8-11H2,1-4H3;6-7,13,15,17H,4-5,8-10H2,1-3H3;4-5,8,14,16-18H,6-7,9-11H2,1-3H3;3-5,8,12,15-16,22H,6-7,9-11H2,1-2H3/t13-,15+,17-,18-,21-;14-,16?,17+,18?,19-;13-,15+,17-,19-;14-,16+,17+,18-;12-,15+,16?,18?/m00000/s1.

What are the key properties of (3aR,4R,5S,6aS)-1-[2-(3,4-dimethylphenyl)ethyl]-5-methyl-4-(nitromethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one;(4R,5S)-6a-hydroxy-1-[2-(3-methoxyphenyl)ethyl]-5-methyl-4-(nitromethyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]pyrrol-2-one;methyl (2S)-3-(3,4-dimethylphenyl)-2-[(4R,5S)-5-methyl-4-(nitromethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]propanoate;methyl (1R,9S,13S,14R,15S)-4,5,15-trimethyl-14-(nitromethyl)-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-9-carboxylate;(1R,13S,14R,15S)-4,5,15-trimethyl-14-(nitromethyl)-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-trien-11-one?

(3aR,4R,5S,6aS)-1-[2-(3,4-dimethylphenyl)ethyl]-5-methyl-4-(nitromethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one;(4R,5S)-6a-hydroxy-1-[2-(3-methoxyphenyl)ethyl]-5-methyl-4-(nitromethyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]pyrrol-2-one;methyl (2S)-3-(3,4-dimethylphenyl)-2-[(4R,5S)-5-methyl-4-(nitromethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]propanoate;methyl (1R,9S,13S,14R,15S)-4,5,15-trimethyl-14-(nitromethyl)-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-9-carboxylate;(1R,13S,14R,15S)-4,5,15-trimethyl-14-(nitromethyl)-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-trien-11-one has a molecular weight of 1782.15 g/mol, XLogP of 12.45, 22 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,5S,6aS)-1-[2-(3,4-dimethylphenyl)ethyl]-5-methyl-4-(nitromethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one;(4R,5S)-6a-hydroxy-1-[2-(3-methoxyphenyl)ethyl]-5-methyl-4-(nitromethyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]pyrrol-2-one;methyl (2S)-3-(3,4-dimethylphenyl)-2-[(4R,5S)-5-methyl-4-(nitromethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]propanoate;methyl (1R,9S,13S,14R,15S)-4,5,15-trimethyl-14-(nitromethyl)-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-9-carboxylate;(1R,13S,14R,15S)-4,5,15-trimethyl-14-(nitromethyl)-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-trien-11-one is sourced from PubChem (CID 160835916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).