2-chloro-4-[3-[[hydroxy-[1-propyl-2-[[7-[4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-7-azaspiro[3.5]nonan-2-yl]amino]-2,5-dihydropyrimidin-1-ium-5-yl]methyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile
C52H75ClN11O3S+ — CID 171070721
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-chloro-4-[3-[[hydroxy-[1-propyl-2-[[7-[4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-7-azaspiro[3.5]nonan-2-yl]amino]-2,5-dihydropyrimidin-1-ium-5-yl]methyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile
SMILESCCC[N+]1=CC(C(O)NC2C(C)(C)C(Oc3ccc(C#N)c(Cl)c3)C2(C)C)C=NC1NC1CC2(CCN(c3ccc(C4=NC(CC5NCCO5)C5NNC(C)N5C5SC(C)C(C)C45)cc3)CC2)C1
InChIInChI=1S/C52H75ClN11O3S/c1-9-19-63-29-35(45(65)59-47-50(5,6)48(51(47,7)8)67-38-15-12-34(27-54)39(53)23-38)28-56-49(63)57-36-25-52(26-36)16-20-62(21-17-52)37-13-10-33(11-14-37)43-42-30(2)31(3)68-46(42)64-32(4)60-61-44(64)40(58-43)24-41-55-18-22-66-41/h10-15,23,28-32,35-36,40-42,44-49,55,57,59-61,65H,9,16-22,24-26H2,1-8H3/q+1
InChIKeyYPILTFLXOWCKHA-UHFFFAOYSA-N
MW969.77 g/mol
LogP6.12
Rot. Bonds13
About 2-chloro-4-[3-[[hydroxy-[1-propyl-2-[[7-[4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-7-azaspiro[3.5]nonan-2-yl]amino]-2,5-dihydropyrimidin-1-ium-5-yl]methyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile
2-chloro-4-[3-[[hydroxy-[1-propyl-2-[[7-[4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-7-azaspiro[3.5]nonan-2-yl]amino]-2,5-dihydropyrimidin-1-ium-5-yl]methyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile (PubChem CID 171070721) has the molecular formula C52H75ClN11O3S+ and a molecular weight of 969.77 g/mol. Its IUPAC name is 2-chloro-4-[3-[[hydroxy-[1-propyl-2-[[7-[4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-7-azaspiro[3.5]nonan-2-yl]amino]-2,5-dihydropyrimidin-1-ium-5-yl]methyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile.
Molecular Properties
| Compound Name | 2-chloro-4-[3-[[hydroxy-[1-propyl-2-[[7-[4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-7-azaspiro[3.5]nonan-2-yl]amino]-2,5-dihydropyrimidin-1-ium-5-yl]methyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile |
|---|---|
| PubChem CID | 171070721 |
| Molecular Formula | C52H75ClN11O3S+ |
| Molecular Weight | 969.77 g/mol |
| Exact Mass | 968.55 |
| IUPAC Name | 2-chloro-4-[3-[[hydroxy-[1-propyl-2-[[7-[4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-7-azaspiro[3.5]nonan-2-yl]amino]-2,5-dihydropyrimidin-1-ium-5-yl]methyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile |
| SMILES | CCC[N+]1=CC(C(O)NC2C(C)(C)C(Oc3ccc(C#N)c(Cl)c3)C2(C)C)C=NC1NC1CC2(CCN(c3ccc(C4=NC(CC5NCCO5)C5NNC(C)N5C5SC(C)C(C)C45)cc3)CC2)C1 |
| InChI | InChI=1S/C52H75ClN11O3S/c1-9-19-63-29-35(45(65)59-47-50(5,6)48(51(47,7)8)67-38-15-12-34(27-54)39(53)23-38)28-56-49(63)57-36-25-52(26-36)16-20-62(21-17-52)37-13-10-33(11-14-37)43-42-30(2)31(3)68-46(42)64-32(4)60-61-44(64)40(58-43)24-41-55-18-22-66-41/h10-15,23,28-32,35-36,40-42,44-49,55,57,59-61,65H,9,16-22,24-26H2,1-8H3/q+1 |
| InChIKey | YPILTFLXOWCKHA-UHFFFAOYSA-N |
| XLogP | 6.12 |
| TPSA | 156.84 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 68 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 969.77 |
| LogP ≤ 5 | 6.12 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-chloro-4-[3-[[hydroxy-[1-propyl-2-[[7-[4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-7-azaspiro[3.5]nonan-2-yl]amino]-2,5-dihydropyrimidin-1-ium-5-yl]methyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?
The IUPAC name of 2-chloro-4-[3-[[hydroxy-[1-propyl-2-[[7-[4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-7-azaspiro[3.5]nonan-2-yl]amino]-2,5-dihydropyrimidin-1-ium-5-yl]methyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile (CID 171070721) is 2-chloro-4-[3-[[hydroxy-[1-propyl-2-[[7-[4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-7-azaspiro[3.5]nonan-2-yl]amino]-2,5-dihydropyrimidin-1-ium-5-yl]methyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile.
What is the SMILES notation for 2-chloro-4-[3-[[hydroxy-[1-propyl-2-[[7-[4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-7-azaspiro[3.5]nonan-2-yl]amino]-2,5-dihydropyrimidin-1-ium-5-yl]methyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?
The canonical SMILES for 2-chloro-4-[3-[[hydroxy-[1-propyl-2-[[7-[4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-7-azaspiro[3.5]nonan-2-yl]amino]-2,5-dihydropyrimidin-1-ium-5-yl]methyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile is CCC[N+]1=CC(C(O)NC2C(C)(C)C(Oc3ccc(C#N)c(Cl)c3)C2(C)C)C=NC1NC1CC2(CCN(c3ccc(C4=NC(CC5NCCO5)C5NNC(C)N5C5SC(C)C(C)C45)cc3)CC2)C1.
What is the InChIKey of 2-chloro-4-[3-[[hydroxy-[1-propyl-2-[[7-[4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-7-azaspiro[3.5]nonan-2-yl]amino]-2,5-dihydropyrimidin-1-ium-5-yl]methyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?
The InChIKey is YPILTFLXOWCKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H75ClN11O3S/c1-9-19-63-29-35(45(65)59-47-50(5,6)48(51(47,7)8)67-38-15-12-34(27-54)39(53)23-38)28-56-49(63)57-36-25-52(26-36)16-20-62(21-17-52)37-13-10-33(11-14-37)43-42-30(2)31(3)68-46(42)64-32(4)60-61-44(64)40(58-43)24-41-55-18-22-66-41/h10-15,23,28-32,35-36,40-42,44-49,55,57,59-61,65H,9,16-22,24-26H2,1-8H3/q+1.
What are the key properties of 2-chloro-4-[3-[[hydroxy-[1-propyl-2-[[7-[4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-7-azaspiro[3.5]nonan-2-yl]amino]-2,5-dihydropyrimidin-1-ium-5-yl]methyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?
2-chloro-4-[3-[[hydroxy-[1-propyl-2-[[7-[4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-7-azaspiro[3.5]nonan-2-yl]amino]-2,5-dihydropyrimidin-1-ium-5-yl]methyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile has a molecular weight of 969.77 g/mol, XLogP of 6.12, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-[[hydroxy-[1-propyl-2-[[7-[4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-7-azaspiro[3.5]nonan-2-yl]amino]-2,5-dihydropyrimidin-1-ium-5-yl]methyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile is sourced from PubChem (CID 171070721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 171070721 — identifiers, structure, computed properties (public domain)
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