1-(2-cyanophenyl)-3-[3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]phenyl]urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]ethyl]-3-phenylurea;N-[3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]phenyl]isoquinoline-1-carboxamide
C78H74N22O12S3 — CID 159005114
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-(2-cyanophenyl)-3-[3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]phenyl]urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]ethyl]-3-phenylurea;N-[3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]phenyl]isoquinoline-1-carboxamide
SMILESN#Cc1ccccc1NC(=O)Nc1cccc(Oc2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)c1.O=C(NCCOc1cnc2nc1NCCCNS(=O)(=O)c1cccc(c1)N2)Nc1ccccc1.O=C(Nc1cccc(Oc2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)c1)c1nccc2ccccc12
InChIInChI=1S/C29H25N7O4S.C27H24N8O4S.C22H25N7O4S/c37-28(26-24-11-2-1-6-19(24)12-15-30-26)34-20-7-3-9-22(16-20)40-25-18-32-29-35-21-8-4-10-23(17-21)41(38,39)33-14-5-13-31-27(25)36-29;28-16-18-6-1-2-11-23(18)34-27(36)33-19-7-3-9-21(14-19)39-24-17-30-26-32-20-8-4-10-22(15-20)40(37,38)31-13-5-12-29-25(24)35-26;30-22(28-16-6-2-1-3-7-16)24-12-13-33-19-15-25-21-27-17-8-4-9-18(14-17)34(31,32)26-11-5-10-23-20(19)29-21/h1-4,6-12,15-18,33H,5,13-14H2,(H,34,37)(H2,31,32,35,36);1-4,6-11,14-15,17,31H,5,12-13H2,(H2,33,34,36)(H2,29,30,32,35);1-4,6-9,14-15,26H,5,10-13H2,(H2,24,28,30)(H2,23,25,27,29)
InChIKeyJRVBKVMELRSIKK-UHFFFAOYSA-N
MW1607.79 g/mol
LogP12.04
Rot. Bonds13
About 1-(2-cyanophenyl)-3-[3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]phenyl]urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]ethyl]-3-phenylurea;N-[3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]phenyl]isoquinoline-1-carboxamide
1-(2-cyanophenyl)-3-[3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]phenyl]urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]ethyl]-3-phenylurea;N-[3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]phenyl]isoquinoline-1-carboxamide (PubChem CID 159005114) has the molecular formula C78H74N22O12S3 and a molecular weight of 1607.79 g/mol. Its IUPAC name is 1-(2-cyanophenyl)-3-[3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]phenyl]urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]ethyl]-3-phenylurea;N-[3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]phenyl]isoquinoline-1-carboxamide.
Molecular Properties
| Compound Name | 1-(2-cyanophenyl)-3-[3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]phenyl]urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]ethyl]-3-phenylurea;N-[3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]phenyl]isoquinoline-1-carboxamide |
|---|---|
| PubChem CID | 159005114 |
| Molecular Formula | C78H74N22O12S3 |
| Molecular Weight | 1607.79 g/mol |
| Exact Mass | 1606.50 |
| IUPAC Name | 1-(2-cyanophenyl)-3-[3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]phenyl]urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]ethyl]-3-phenylurea;N-[3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]phenyl]isoquinoline-1-carboxamide |
| SMILES | N#Cc1ccccc1NC(=O)Nc1cccc(Oc2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)c1.O=C(NCCOc1cnc2nc1NCCCNS(=O)(=O)c1cccc(c1)N2)Nc1ccccc1.O=C(Nc1cccc(Oc2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)c1)c1nccc2ccccc12 |
| InChI | InChI=1S/C29H25N7O4S.C27H24N8O4S.C22H25N7O4S/c37-28(26-24-11-2-1-6-19(24)12-15-30-26)34-20-7-3-9-22(16-20)40-25-18-32-29-35-21-8-4-10-23(17-21)41(38,39)33-14-5-13-31-27(25)36-29;28-16-18-6-1-2-11-23(18)34-27(36)33-19-7-3-9-21(14-19)39-24-17-30-26-32-20-8-4-10-22(15-20)40(37,38)31-13-5-12-29-25(24)35-26;30-22(28-16-6-2-1-3-7-16)24-12-13-33-19-15-25-21-27-17-8-4-9-18(14-17)34(31,32)26-11-5-10-23-20(19)29-21/h1-4,6-12,15-18,33H,5,13-14H2,(H,34,37)(H2,31,32,35,36);1-4,6-11,14-15,17,31H,5,12-13H2,(H2,33,34,36)(H2,29,30,32,35);1-4,6-9,14-15,26H,5,10-13H2,(H2,24,28,30)(H2,23,25,27,29) |
| InChIKey | JRVBKVMELRSIKK-UHFFFAOYSA-N |
| XLogP | 12.04 |
| TPSA | 463.76 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 115 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1607.79 |
| LogP ≤ 5 | 12.04 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 26 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 1-(2-cyanophenyl)-3-[3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]phenyl]urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]ethyl]-3-phenylurea;N-[3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]phenyl]isoquinoline-1-carboxamide?
The IUPAC name of 1-(2-cyanophenyl)-3-[3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]phenyl]urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]ethyl]-3-phenylurea;N-[3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]phenyl]isoquinoline-1-carboxamide (CID 159005114) is 1-(2-cyanophenyl)-3-[3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]phenyl]urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]ethyl]-3-phenylurea;N-[3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]phenyl]isoquinoline-1-carboxamide.
What is the SMILES notation for 1-(2-cyanophenyl)-3-[3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]phenyl]urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]ethyl]-3-phenylurea;N-[3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]phenyl]isoquinoline-1-carboxamide?
The canonical SMILES for 1-(2-cyanophenyl)-3-[3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]phenyl]urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]ethyl]-3-phenylurea;N-[3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]phenyl]isoquinoline-1-carboxamide is N#Cc1ccccc1NC(=O)Nc1cccc(Oc2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)c1.O=C(NCCOc1cnc2nc1NCCCNS(=O)(=O)c1cccc(c1)N2)Nc1ccccc1.O=C(Nc1cccc(Oc2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)c1)c1nccc2ccccc12.
What is the InChIKey of 1-(2-cyanophenyl)-3-[3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]phenyl]urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]ethyl]-3-phenylurea;N-[3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]phenyl]isoquinoline-1-carboxamide?
The InChIKey is JRVBKVMELRSIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N7O4S.C27H24N8O4S.C22H25N7O4S/c37-28(26-24-11-2-1-6-19(24)12-15-30-26)34-20-7-3-9-22(16-20)40-25-18-32-29-35-21-8-4-10-23(17-21)41(38,39)33-14-5-13-31-27(25)36-29;28-16-18-6-1-2-11-23(18)34-27(36)33-19-7-3-9-21(14-19)39-24-17-30-26-32-20-8-4-10-22(15-20)40(37,38)31-13-5-12-29-25(24)35-26;30-22(28-16-6-2-1-3-7-16)24-12-13-33-19-15-25-21-27-17-8-4-9-18(14-17)34(31,32)26-11-5-10-23-20(19)29-21/h1-4,6-12,15-18,33H,5,13-14H2,(H,34,37)(H2,31,32,35,36);1-4,6-11,14-15,17,31H,5,12-13H2,(H2,33,34,36)(H2,29,30,32,35);1-4,6-9,14-15,26H,5,10-13H2,(H2,24,28,30)(H2,23,25,27,29).
What are the key properties of 1-(2-cyanophenyl)-3-[3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]phenyl]urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]ethyl]-3-phenylurea;N-[3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]phenyl]isoquinoline-1-carboxamide?
1-(2-cyanophenyl)-3-[3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]phenyl]urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]ethyl]-3-phenylurea;N-[3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]phenyl]isoquinoline-1-carboxamide has a molecular weight of 1607.79 g/mol, XLogP of 12.04, 13 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanophenyl)-3-[3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]phenyl]urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]ethyl]-3-phenylurea;N-[3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]phenyl]isoquinoline-1-carboxamide is sourced from PubChem (CID 159005114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159005114 — identifiers, structure, computed properties (public domain)
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