1-[2-[[4-[4-[3-[5-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone
C42H46Cl2N6O4 — CID 170696564
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[2-[[4-[4-[3-[5-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CN5CC6(CCN(C(C)=O)C6)C5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CC2(CCN(C(C)=O)C2)C1
InChIInChI=1S/C42H46Cl2N6O4/c1-27(51)49-16-13-41(25-49)21-47(22-41)19-30-9-8-29(18-36(30)53-3)39-38(44)33(12-15-45-39)32-6-5-7-34(37(32)43)35-11-10-31(40(46-35)54-4)20-48-23-42(24-48)14-17-50(26-42)28(2)52/h5-12,15,18H,13-14,16-17,19-26H2,1-4H3
InChIKeyBNSBWVITKCCPSG-UHFFFAOYSA-N
MW769.77 g/mol
LogP6.91
Rot. Bonds9
About 1-[2-[[4-[4-[3-[5-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone
1-[2-[[4-[4-[3-[5-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone (PubChem CID 170696564) has the molecular formula C42H46Cl2N6O4 and a molecular weight of 769.77 g/mol. Its IUPAC name is 1-[2-[[4-[4-[3-[5-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone.
Molecular Properties
| Compound Name | 1-[2-[[4-[4-[3-[5-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone |
|---|---|
| PubChem CID | 170696564 |
| Molecular Formula | C42H46Cl2N6O4 |
| Molecular Weight | 769.77 g/mol |
| Exact Mass | 768.30 |
| IUPAC Name | 1-[2-[[4-[4-[3-[5-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone |
| SMILES | COc1cc(-c2nccc(-c3cccc(-c4ccc(CN5CC6(CCN(C(C)=O)C6)C5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CC2(CCN(C(C)=O)C2)C1 |
| InChI | InChI=1S/C42H46Cl2N6O4/c1-27(51)49-16-13-41(25-49)21-47(22-41)19-30-9-8-29(18-36(30)53-3)39-38(44)33(12-15-45-39)32-6-5-7-34(37(32)43)35-11-10-31(40(46-35)54-4)20-48-23-42(24-48)14-17-50(26-42)28(2)52/h5-12,15,18H,13-14,16-17,19-26H2,1-4H3 |
| InChIKey | BNSBWVITKCCPSG-UHFFFAOYSA-N |
| XLogP | 6.91 |
| TPSA | 91.34 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 54 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 769.77 |
| LogP ≤ 5 | 6.91 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Frequently Asked Questions
What is the IUPAC name of 1-[2-[[4-[4-[3-[5-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone?
The IUPAC name of 1-[2-[[4-[4-[3-[5-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone (CID 170696564) is 1-[2-[[4-[4-[3-[5-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone.
What is the SMILES notation for 1-[2-[[4-[4-[3-[5-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone?
The canonical SMILES for 1-[2-[[4-[4-[3-[5-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone is COc1cc(-c2nccc(-c3cccc(-c4ccc(CN5CC6(CCN(C(C)=O)C6)C5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CC2(CCN(C(C)=O)C2)C1.
What is the InChIKey of 1-[2-[[4-[4-[3-[5-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone?
The InChIKey is BNSBWVITKCCPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46Cl2N6O4/c1-27(51)49-16-13-41(25-49)21-47(22-41)19-30-9-8-29(18-36(30)53-3)39-38(44)33(12-15-45-39)32-6-5-7-34(37(32)43)35-11-10-31(40(46-35)54-4)20-48-23-42(24-48)14-17-50(26-42)28(2)52/h5-12,15,18H,13-14,16-17,19-26H2,1-4H3.
What are the key properties of 1-[2-[[4-[4-[3-[5-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone?
1-[2-[[4-[4-[3-[5-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone has a molecular weight of 769.77 g/mol, XLogP of 6.91, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[4-[3-[5-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone is sourced from PubChem (CID 170696564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 170696564 — identifiers, structure, computed properties (public domain)
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