5-[[[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-6-methoxy-1,3,3-trimethylindol-2-one

C33H39N3O2 — CID 20685147

IUPAC5-[[[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-6-methoxy-1,3,3-trimethylindol-2-one
SMILESCOc1cc2c(cc1CN[C@H]1C3CCN(CC3)[C@H]1C(c1ccccc1)c1ccccc1)C(C)(C)C(=O)N2C
InChIInChI=1S/C33H39N3O2/c1-33(2)26-19-25(28(38-4)20-27(26)35(3)32(33)37)21-34-30-24-15-17-36(18-16-24)31(30)29(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,19-20,24,29-31,34H,15-18,21H2,1-4H3/t30-,31-/m0/s1
InChIKeyIZVSFBTXIAHVOU-CONSDPRKSA-N
MW509.69 g/mol
LogP5.33
Rot. Bonds7

About 5-[[[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-6-methoxy-1,3,3-trimethylindol-2-one

5-[[[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-6-methoxy-1,3,3-trimethylindol-2-one (PubChem CID 20685147) has the molecular formula C33H39N3O2 and a molecular weight of 509.69 g/mol. Its IUPAC name is 5-[[[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-6-methoxy-1,3,3-trimethylindol-2-one.

Molecular Properties

Compound Name5-[[[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-6-methoxy-1,3,3-trimethylindol-2-one
PubChem CID20685147
Molecular FormulaC33H39N3O2
Molecular Weight509.69 g/mol
Exact Mass509.30
IUPAC Name5-[[[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-6-methoxy-1,3,3-trimethylindol-2-one
SMILESCOc1cc2c(cc1CN[C@H]1C3CCN(CC3)[C@H]1C(c1ccccc1)c1ccccc1)C(C)(C)C(=O)N2C
InChIInChI=1S/C33H39N3O2/c1-33(2)26-19-25(28(38-4)20-27(26)35(3)32(33)37)21-34-30-24-15-17-36(18-16-24)31(30)29(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,19-20,24,29-31,34H,15-18,21H2,1-4H3/t30-,31-/m0/s1
InChIKeyIZVSFBTXIAHVOU-CONSDPRKSA-N
XLogP5.33
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.69
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-6-methoxy-1,3,3-trimethylindol-2-one?
The IUPAC name of 5-[[[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-6-methoxy-1,3,3-trimethylindol-2-one (CID 20685147) is 5-[[[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-6-methoxy-1,3,3-trimethylindol-2-one.
What is the SMILES notation for 5-[[[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-6-methoxy-1,3,3-trimethylindol-2-one?
The canonical SMILES for 5-[[[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-6-methoxy-1,3,3-trimethylindol-2-one is COc1cc2c(cc1CN[C@H]1C3CCN(CC3)[C@H]1C(c1ccccc1)c1ccccc1)C(C)(C)C(=O)N2C.
What is the InChIKey of 5-[[[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-6-methoxy-1,3,3-trimethylindol-2-one?
The InChIKey is IZVSFBTXIAHVOU-CONSDPRKSA-N. The full InChI is InChI=1S/C33H39N3O2/c1-33(2)26-19-25(28(38-4)20-27(26)35(3)32(33)37)21-34-30-24-15-17-36(18-16-24)31(30)29(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,19-20,24,29-31,34H,15-18,21H2,1-4H3/t30-,31-/m0/s1.
What are the key properties of 5-[[[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-6-methoxy-1,3,3-trimethylindol-2-one?
5-[[[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-6-methoxy-1,3,3-trimethylindol-2-one has a molecular weight of 509.69 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-6-methoxy-1,3,3-trimethylindol-2-one is sourced from PubChem (CID 20685147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).