(3S,4S)-1-[6-[2-[[5,5-dimethyl-3-(oxetan-3-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid
C35H43N3O5 — CID 118681157
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(3S,4S)-1-[6-[2-[[5,5-dimethyl-3-(oxetan-3-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid
SMILESCO[C@@H]1CN(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3)C(C)(C)CN(C3COC3)CC4)n2)CC[C@@H]1C(=O)O
InChIInChI=1S/C35H43N3O5/c1-23-7-5-8-27(30-9-6-10-32(36-30)37-16-14-28(34(39)40)31(18-37)41-4)33(23)43-19-24-11-12-25-13-15-38(26-20-42-21-26)22-35(2,3)29(25)17-24/h5-12,17,26,28,31H,13-16,18-22H2,1-4H3,(H,39,40)/t28-,31+/m0/s1
InChIKeyWCXAMMQYWAGFHS-QCENPCRXSA-N
MW585.75 g/mol
LogP5.10
Rot. Bonds8
About (3S,4S)-1-[6-[2-[[5,5-dimethyl-3-(oxetan-3-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid
(3S,4S)-1-[6-[2-[[5,5-dimethyl-3-(oxetan-3-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid (PubChem CID 118681157) has the molecular formula C35H43N3O5 and a molecular weight of 585.75 g/mol. Its IUPAC name is (3S,4S)-1-[6-[2-[[5,5-dimethyl-3-(oxetan-3-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid.
Molecular Properties
| Compound Name | (3S,4S)-1-[6-[2-[[5,5-dimethyl-3-(oxetan-3-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid |
|---|---|
| PubChem CID | 118681157 |
| Molecular Formula | C35H43N3O5 |
| Molecular Weight | 585.75 g/mol |
| Exact Mass | 585.32 |
| IUPAC Name | (3S,4S)-1-[6-[2-[[5,5-dimethyl-3-(oxetan-3-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid |
| SMILES | CO[C@@H]1CN(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3)C(C)(C)CN(C3COC3)CC4)n2)CC[C@@H]1C(=O)O |
| InChI | InChI=1S/C35H43N3O5/c1-23-7-5-8-27(30-9-6-10-32(36-30)37-16-14-28(34(39)40)31(18-37)41-4)33(23)43-19-24-11-12-25-13-15-38(26-20-42-21-26)22-35(2,3)29(25)17-24/h5-12,17,26,28,31H,13-16,18-22H2,1-4H3,(H,39,40)/t28-,31+/m0/s1 |
| InChIKey | WCXAMMQYWAGFHS-QCENPCRXSA-N |
| XLogP | 5.10 |
| TPSA | 84.36 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 43 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 585.75 |
| LogP ≤ 5 | 5.10 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Frequently Asked Questions
What is the IUPAC name of (3S,4S)-1-[6-[2-[[5,5-dimethyl-3-(oxetan-3-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-1-[6-[2-[[5,5-dimethyl-3-(oxetan-3-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid (CID 118681157) is (3S,4S)-1-[6-[2-[[5,5-dimethyl-3-(oxetan-3-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[6-[2-[[5,5-dimethyl-3-(oxetan-3-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[6-[2-[[5,5-dimethyl-3-(oxetan-3-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid is CO[C@@H]1CN(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3)C(C)(C)CN(C3COC3)CC4)n2)CC[C@@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[6-[2-[[5,5-dimethyl-3-(oxetan-3-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid?
The InChIKey is WCXAMMQYWAGFHS-QCENPCRXSA-N. The full InChI is InChI=1S/C35H43N3O5/c1-23-7-5-8-27(30-9-6-10-32(36-30)37-16-14-28(34(39)40)31(18-37)41-4)33(23)43-19-24-11-12-25-13-15-38(26-20-42-21-26)22-35(2,3)29(25)17-24/h5-12,17,26,28,31H,13-16,18-22H2,1-4H3,(H,39,40)/t28-,31+/m0/s1.
What are the key properties of (3S,4S)-1-[6-[2-[[5,5-dimethyl-3-(oxetan-3-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid?
(3S,4S)-1-[6-[2-[[5,5-dimethyl-3-(oxetan-3-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid has a molecular weight of 585.75 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[6-[2-[[5,5-dimethyl-3-(oxetan-3-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid is sourced from PubChem (CID 118681157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 118681157 — identifiers, structure, computed properties (public domain)
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