tert-butyl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate;3-[(3R,4R)-4-(1H-indol-3-yl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methane

C56H68N6O4S — CID 158005150

About tert-butyl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate;3-[(3R,4R)-4-(1H-indol-3-yl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methane

tert-butyl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate;3-[(3R,4R)-4-(1H-indol-3-yl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methane (PubChem CID 158005150) has the molecular formula C56H68N6O4S and a molecular weight of 921.26 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate;3-[(3R,4R)-4-(1H-indol-3-yl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methane.

Molecular Properties

• Compound Name: tert-butyl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate;3-[(3R,4R)-4-(1H-indol-3-yl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methane
• PubChem CID: 158005150
• Molecular Formula: C56H68N6O4S
• Molecular Weight: 921.26 g/mol
• Exact Mass: 920.50
• IUPAC Name: tert-butyl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate;3-[(3R,4R)-4-(1H-indol-3-yl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methane
• SMILES: C.C.CC(C)(C)OC(=O)N1C[C@@H](c2c[nH]c3ccccc23)[C@H](c2cn3c4c(cccc24)CCC3)C1.CC(C)S(=O)(=O)N1C[C@@H](c2c[nH]c3ccccc23)[C@H](c2cn3c4c(cccc24)CCC3)C1
• InChI: InChI=1S/C28H31N3O2.C26H29N3O2S.2CH4/c1-28(2,3)33-27(32)31-16-23(21-14-29-25-12-5-4-10-19(21)25)24(17-31)22-15-30-13-7-9-18-8-6-11-20(22)26(18)30;1-17(2)32(30,31)29-15-23(21-13-27-25-11-4-3-9-19(21)25)24(16-29)22-14-28-12-6-8-18-7-5-10-20(22)26(18)28;;/h4-6,8,10-12,14-15,23-24,29H,7,9,13,16-17H2,1-3H3;3-5,7,9-11,13-14,17,23-24,27H,6,8,12,15-16H2,1-2H3;2*1H4/t2*23-,24-;;/m00../s1
• InChIKey: FEEVWSKRSKRHKN-FKFWLWIDSA-N
• XLogP: 12.45
• TPSA: 108.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.26
LogP ≤ 5	12.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate;3-[(3R,4R)-4-(1H-indol-3-yl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methane?

The IUPAC name of tert-butyl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate;3-[(3R,4R)-4-(1H-indol-3-yl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methane (CID 158005150) is tert-butyl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate;3-[(3R,4R)-4-(1H-indol-3-yl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methane.

What is the SMILES notation for tert-butyl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate;3-[(3R,4R)-4-(1H-indol-3-yl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methane?

The canonical SMILES for tert-butyl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate;3-[(3R,4R)-4-(1H-indol-3-yl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methane is C.C.CC(C)(C)OC(=O)N1C[C@@H](c2c[nH]c3ccccc23)[C@H](c2cn3c4c(cccc24)CCC3)C1.CC(C)S(=O)(=O)N1C[C@@H](c2c[nH]c3ccccc23)[C@H](c2cn3c4c(cccc24)CCC3)C1.

What is the InChIKey of tert-butyl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate;3-[(3R,4R)-4-(1H-indol-3-yl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methane?

The InChIKey is FEEVWSKRSKRHKN-FKFWLWIDSA-N. The full InChI is InChI=1S/C28H31N3O2.C26H29N3O2S.2CH4/c1-28(2,3)33-27(32)31-16-23(21-14-29-25-12-5-4-10-19(21)25)24(17-31)22-15-30-13-7-9-18-8-6-11-20(22)26(18)30;1-17(2)32(30,31)29-15-23(21-13-27-25-11-4-3-9-19(21)25)24(16-29)22-14-28-12-6-8-18-7-5-10-20(22)26(18)28;;/h4-6,8,10-12,14-15,23-24,29H,7,9,13,16-17H2,1-3H3;3-5,7,9-11,13-14,17,23-24,27H,6,8,12,15-16H2,1-2H3;2*1H4/t2*23-,24-;;/m00../s1.

What are the key properties of tert-butyl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate;3-[(3R,4R)-4-(1H-indol-3-yl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methane?

tert-butyl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate;3-[(3R,4R)-4-(1H-indol-3-yl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methane has a molecular weight of 921.26 g/mol, XLogP of 12.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate;3-[(3R,4R)-4-(1H-indol-3-yl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methane is sourced from PubChem (CID 158005150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).