About molecular hydrogen;[(3S)-oxolan-3-yl] 4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-10-azabicyclo[5.2.1]decane-10-carboxylate
molecular hydrogen;[(3S)-oxolan-3-yl] 4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-10-azabicyclo[5.2.1]decane-10-carboxylate (PubChem CID 158586072) has the molecular formula C28H41N3O4
and a molecular weight of 483.65 g/mol. Its IUPAC name is molecular hydrogen;[(3S)-oxolan-3-yl] 4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-10-azabicyclo[5.2.1]decane-10-carboxylate.
Molecular Properties
| Compound Name | molecular hydrogen;[(3S)-oxolan-3-yl] 4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-10-azabicyclo[5.2.1]decane-10-carboxylate |
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| PubChem CID | 158586072 |
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| Molecular Formula | C28H41N3O4 |
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| Molecular Weight | 483.65 g/mol |
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| Exact Mass | 483.31 |
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| IUPAC Name | molecular hydrogen;[(3S)-oxolan-3-yl] 4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-10-azabicyclo[5.2.1]decane-10-carboxylate |
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| SMILES | CC(=O)N1CC2(CCN(C3CCC4CCC(CC3)N4C(=O)O[C@H]3CCOC3)CC2)c2ccccc21.[H][H] |
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| InChI | InChI=1S/C28H39N3O4.H2/c1-20(32)30-19-28(25-4-2-3-5-26(25)30)13-15-29(16-14-28)21-6-8-22-10-11-23(9-7-21)31(22)27(33)35-24-12-17-34-18-24;/h2-5,21-24H,6-19H2,1H3;1H/t21?,22?,23?,24-;/m0./s1 |
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| InChIKey | HTVMINGQJRHBND-LYMPHXRUSA-N |
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| XLogP | 4.33 |
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| TPSA | 62.32 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 483.65 |
| LogP ≤ 5 | 4.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of molecular hydrogen;[(3S)-oxolan-3-yl] 4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-10-azabicyclo[5.2.1]decane-10-carboxylate?
The IUPAC name of molecular hydrogen;[(3S)-oxolan-3-yl] 4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-10-azabicyclo[5.2.1]decane-10-carboxylate (CID 158586072) is molecular hydrogen;[(3S)-oxolan-3-yl] 4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-10-azabicyclo[5.2.1]decane-10-carboxylate.
What is the SMILES notation for molecular hydrogen;[(3S)-oxolan-3-yl] 4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-10-azabicyclo[5.2.1]decane-10-carboxylate?
The canonical SMILES for molecular hydrogen;[(3S)-oxolan-3-yl] 4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-10-azabicyclo[5.2.1]decane-10-carboxylate is CC(=O)N1CC2(CCN(C3CCC4CCC(CC3)N4C(=O)O[C@H]3CCOC3)CC2)c2ccccc21.[H][H].
What is the InChIKey of molecular hydrogen;[(3S)-oxolan-3-yl] 4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-10-azabicyclo[5.2.1]decane-10-carboxylate?
The InChIKey is HTVMINGQJRHBND-LYMPHXRUSA-N. The full InChI is InChI=1S/C28H39N3O4.H2/c1-20(32)30-19-28(25-4-2-3-5-26(25)30)13-15-29(16-14-28)21-6-8-22-10-11-23(9-7-21)31(22)27(33)35-24-12-17-34-18-24;/h2-5,21-24H,6-19H2,1H3;1H/t21?,22?,23?,24-;/m0./s1.
What are the key properties of molecular hydrogen;[(3S)-oxolan-3-yl] 4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-10-azabicyclo[5.2.1]decane-10-carboxylate?
molecular hydrogen;[(3S)-oxolan-3-yl] 4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-10-azabicyclo[5.2.1]decane-10-carboxylate has a molecular weight of 483.65 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;[(3S)-oxolan-3-yl] 4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-10-azabicyclo[5.2.1]decane-10-carboxylate is sourced from PubChem (CID 158586072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).