4-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]cyclohexa-2,4-diene-1-carboxylic acid;2-[(dimethylamino)methyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(2-fluoro-2,3-dihydropyridin-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-[(1E,3E)-4-hydroxyhexa-1,3,5-trienyl]-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine-9-carbonitrile;2-iodo-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol
C105H97FIN17O5 — CID 159994805
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]cyclohexa-2,4-diene-1-carboxylic acid;2-[(dimethylamino)methyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(2-fluoro-2,3-dihydropyridin-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-[(1E,3E)-4-hydroxyhexa-1,3,5-trienyl]-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine-9-carbonitrile;2-iodo-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol
SMILESC=C/C(O)=C\C=C\c1[nH]c2ccc3nccc3c2c2c1CC(C#N)CC2.CN(C)Cc1cc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)ccc1O.FC1CC=C(c2nc3ccc4[nH]ncc4c3c3c2CCCC3)C=N1.O=C(O)C1C=CC(/C(=N/c2ccc3[nH]ncc3c2)C2=CCCCC2)=CC1.Oc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1I
InChIInChI=1S/C23H24N4O.C22H19N3O.C21H21N3O2.C20H16IN3O.C19H17FN4/c1-27(2)13-15-11-14(7-10-21(15)28)23-17-6-4-3-5-16(17)22-18-12-24-26-19(18)8-9-20(22)25-23;1-2-15(26)4-3-5-20-18-12-14(13-23)6-7-16(18)22-17-10-11-24-19(17)8-9-21(22)25-20;25-21(26)16-8-6-15(7-9-16)20(14-4-2-1-3-5-14)23-18-10-11-19-17(12-18)13-22-24-19;21-15-9-11(5-8-18(15)25)20-13-4-2-1-3-12(13)19-14-10-22-24-16(14)6-7-17(19)23-20;20-17-8-5-11(9-21-17)19-13-4-2-1-3-12(13)18-14-10-22-24-15(14)6-7-16(18)23-19/h7-12,28H,3-6,13H2,1-2H3,(H,24,26);2-5,8-11,14,25-26H,1,6-7,12H2;4,6-8,10-13,16H,1-3,5,9H2,(H,22,24)(H,25,26);5-10,25H,1-4H2,(H,22,24);5-7,9-10,17H,1-4,8H2,(H,22,24)/b;5-3+,15-4+;23-20+;;
InChIKeyVYADDNWVAWCLKF-NTLNNHDXSA-N
MW1822.95 g/mol
LogP23.24
Rot. Bonds12
About 4-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]cyclohexa-2,4-diene-1-carboxylic acid;2-[(dimethylamino)methyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(2-fluoro-2,3-dihydropyridin-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-[(1E,3E)-4-hydroxyhexa-1,3,5-trienyl]-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine-9-carbonitrile;2-iodo-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol
4-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]cyclohexa-2,4-diene-1-carboxylic acid;2-[(dimethylamino)methyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(2-fluoro-2,3-dihydropyridin-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-[(1E,3E)-4-hydroxyhexa-1,3,5-trienyl]-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine-9-carbonitrile;2-iodo-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol (PubChem CID 159994805) has the molecular formula C105H97FIN17O5 and a molecular weight of 1822.95 g/mol. Its IUPAC name is 4-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]cyclohexa-2,4-diene-1-carboxylic acid;2-[(dimethylamino)methyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(2-fluoro-2,3-dihydropyridin-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-[(1E,3E)-4-hydroxyhexa-1,3,5-trienyl]-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine-9-carbonitrile;2-iodo-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol.
Molecular Properties
| Compound Name | 4-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]cyclohexa-2,4-diene-1-carboxylic acid;2-[(dimethylamino)methyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(2-fluoro-2,3-dihydropyridin-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-[(1E,3E)-4-hydroxyhexa-1,3,5-trienyl]-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine-9-carbonitrile;2-iodo-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol |
|---|---|
| PubChem CID | 159994805 |
| Molecular Formula | C105H97FIN17O5 |
| Molecular Weight | 1822.95 g/mol |
| Exact Mass | 1821.69 |
| IUPAC Name | 4-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]cyclohexa-2,4-diene-1-carboxylic acid;2-[(dimethylamino)methyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(2-fluoro-2,3-dihydropyridin-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-[(1E,3E)-4-hydroxyhexa-1,3,5-trienyl]-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine-9-carbonitrile;2-iodo-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol |
| SMILES | C=C/C(O)=C\C=C\c1[nH]c2ccc3nccc3c2c2c1CC(C#N)CC2.CN(C)Cc1cc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)ccc1O.FC1CC=C(c2nc3ccc4[nH]ncc4c3c3c2CCCC3)C=N1.O=C(O)C1C=CC(/C(=N/c2ccc3[nH]ncc3c2)C2=CCCCC2)=CC1.Oc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1I |
| InChI | InChI=1S/C23H24N4O.C22H19N3O.C21H21N3O2.C20H16IN3O.C19H17FN4/c1-27(2)13-15-11-14(7-10-21(15)28)23-17-6-4-3-5-16(17)22-18-12-24-26-19(18)8-9-20(22)25-23;1-2-15(26)4-3-5-20-18-12-14(13-23)6-7-16(18)22-17-10-11-24-19(17)8-9-21(22)25-20;25-21(26)16-8-6-15(7-9-16)20(14-4-2-1-3-5-14)23-18-10-11-19-17(12-18)13-22-24-19;21-15-9-11(5-8-18(15)25)20-13-4-2-1-3-12(13)19-14-10-22-24-16(14)6-7-17(19)23-20;20-17-8-5-11(9-21-17)19-13-4-2-1-3-12(13)18-14-10-22-24-15(14)6-7-16(18)23-19/h7-12,28H,3-6,13H2,1-2H3,(H,24,26);2-5,8-11,14,25-26H,1,6-7,12H2;4,6-8,10-13,16H,1-3,5,9H2,(H,22,24)(H,25,26);5-10,25H,1-4H2,(H,22,24);5-7,9-10,17H,1-4,8H2,(H,22,24)/b;5-3+,15-4+;23-20+;; |
| InChIKey | VYADDNWVAWCLKF-NTLNNHDXSA-N |
| XLogP | 23.24 |
| TPSA | 331.81 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 129 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1822.95 |
| LogP ≤ 5 | 23.24 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]cyclohexa-2,4-diene-1-carboxylic acid;2-[(dimethylamino)methyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(2-fluoro-2,3-dihydropyridin-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-[(1E,3E)-4-hydroxyhexa-1,3,5-trienyl]-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine-9-carbonitrile;2-iodo-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol?
The IUPAC name of 4-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]cyclohexa-2,4-diene-1-carboxylic acid;2-[(dimethylamino)methyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(2-fluoro-2,3-dihydropyridin-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-[(1E,3E)-4-hydroxyhexa-1,3,5-trienyl]-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine-9-carbonitrile;2-iodo-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol (CID 159994805) is 4-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]cyclohexa-2,4-diene-1-carboxylic acid;2-[(dimethylamino)methyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(2-fluoro-2,3-dihydropyridin-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-[(1E,3E)-4-hydroxyhexa-1,3,5-trienyl]-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine-9-carbonitrile;2-iodo-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol.
What is the SMILES notation for 4-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]cyclohexa-2,4-diene-1-carboxylic acid;2-[(dimethylamino)methyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(2-fluoro-2,3-dihydropyridin-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-[(1E,3E)-4-hydroxyhexa-1,3,5-trienyl]-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine-9-carbonitrile;2-iodo-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol?
The canonical SMILES for 4-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]cyclohexa-2,4-diene-1-carboxylic acid;2-[(dimethylamino)methyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(2-fluoro-2,3-dihydropyridin-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-[(1E,3E)-4-hydroxyhexa-1,3,5-trienyl]-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine-9-carbonitrile;2-iodo-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol is C=C/C(O)=C\C=C\c1[nH]c2ccc3nccc3c2c2c1CC(C#N)CC2.CN(C)Cc1cc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)ccc1O.FC1CC=C(c2nc3ccc4[nH]ncc4c3c3c2CCCC3)C=N1.O=C(O)C1C=CC(/C(=N/c2ccc3[nH]ncc3c2)C2=CCCCC2)=CC1.Oc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1I.
What is the InChIKey of 4-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]cyclohexa-2,4-diene-1-carboxylic acid;2-[(dimethylamino)methyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(2-fluoro-2,3-dihydropyridin-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-[(1E,3E)-4-hydroxyhexa-1,3,5-trienyl]-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine-9-carbonitrile;2-iodo-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol?
The InChIKey is VYADDNWVAWCLKF-NTLNNHDXSA-N. The full InChI is InChI=1S/C23H24N4O.C22H19N3O.C21H21N3O2.C20H16IN3O.C19H17FN4/c1-27(2)13-15-11-14(7-10-21(15)28)23-17-6-4-3-5-16(17)22-18-12-24-26-19(18)8-9-20(22)25-23;1-2-15(26)4-3-5-20-18-12-14(13-23)6-7-16(18)22-17-10-11-24-19(17)8-9-21(22)25-20;25-21(26)16-8-6-15(7-9-16)20(14-4-2-1-3-5-14)23-18-10-11-19-17(12-18)13-22-24-19;21-15-9-11(5-8-18(15)25)20-13-4-2-1-3-12(13)19-14-10-22-24-16(14)6-7-17(19)23-20;20-17-8-5-11(9-21-17)19-13-4-2-1-3-12(13)18-14-10-22-24-15(14)6-7-16(18)23-19/h7-12,28H,3-6,13H2,1-2H3,(H,24,26);2-5,8-11,14,25-26H,1,6-7,12H2;4,6-8,10-13,16H,1-3,5,9H2,(H,22,24)(H,25,26);5-10,25H,1-4H2,(H,22,24);5-7,9-10,17H,1-4,8H2,(H,22,24)/b;5-3+,15-4+;23-20+;;.
What are the key properties of 4-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]cyclohexa-2,4-diene-1-carboxylic acid;2-[(dimethylamino)methyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(2-fluoro-2,3-dihydropyridin-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-[(1E,3E)-4-hydroxyhexa-1,3,5-trienyl]-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine-9-carbonitrile;2-iodo-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol?
4-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]cyclohexa-2,4-diene-1-carboxylic acid;2-[(dimethylamino)methyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(2-fluoro-2,3-dihydropyridin-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-[(1E,3E)-4-hydroxyhexa-1,3,5-trienyl]-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine-9-carbonitrile;2-iodo-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol has a molecular weight of 1822.95 g/mol, XLogP of 23.24, 12 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]cyclohexa-2,4-diene-1-carboxylic acid;2-[(dimethylamino)methyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(2-fluoro-2,3-dihydropyridin-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-[(1E,3E)-4-hydroxyhexa-1,3,5-trienyl]-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine-9-carbonitrile;2-iodo-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol is sourced from PubChem (CID 159994805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159994805 — identifiers, structure, computed properties (public domain)
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