1-[4-[3-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-methoxyethylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrolidin-3-yl)amino]imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(oxolan-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one
C95H110Cl6N20O11 — CID 158260297
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[4-[3-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-methoxyethylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrolidin-3-yl)amino]imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(oxolan-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(CCCc2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NC4CCN(C)C4)cc23)CC1.C=CC(=O)N1CCN(CCCc2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NC4CCOC4)nc23)CC1.C=CC(=O)N1CCN(CCCc2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NCCOC)cc23)CC1
InChIInChI=1S/C33H39Cl2N7O3.C31H35Cl2N7O4.C31H36Cl2N6O4/c1-5-29(43)41-13-11-40(12-14-41)9-6-7-22-20-42-25-16-28(37-23-8-10-39(2)19-23)36-18-21(25)15-24(33(42)38-22)30-31(34)26(44-3)17-27(45-4)32(30)35;1-4-25(41)39-11-9-38(10-12-39)8-5-6-20-17-40-29-19(16-34-31(37-29)36-21-7-13-44-18-21)14-22(30(40)35-20)26-27(32)23(42-2)15-24(43-3)28(26)33;1-5-27(40)38-12-10-37(11-13-38)9-6-7-21-19-39-23-16-26(34-8-14-41-2)35-18-20(23)15-22(31(39)36-21)28-29(32)24(42-3)17-25(43-4)30(28)33/h5,15-18,20,23H,1,6-14,19H2,2-4H3,(H,36,37);4,14-17,21H,1,5-13,18H2,2-3H3,(H,34,36,37);5,15-19H,1,6-14H2,2-4H3,(H,34,35)
InChIKeyGHUILNOQIOJZKX-UHFFFAOYSA-N
MW1920.77 g/mol
LogP15.18
Rot. Bonds32
About 1-[4-[3-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-methoxyethylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrolidin-3-yl)amino]imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(oxolan-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one
1-[4-[3-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-methoxyethylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrolidin-3-yl)amino]imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(oxolan-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 158260297) has the molecular formula C95H110Cl6N20O11 and a molecular weight of 1920.77 g/mol. Its IUPAC name is 1-[4-[3-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-methoxyethylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrolidin-3-yl)amino]imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(oxolan-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | 1-[4-[3-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-methoxyethylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrolidin-3-yl)amino]imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(oxolan-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one |
|---|---|
| PubChem CID | 158260297 |
| Molecular Formula | C95H110Cl6N20O11 |
| Molecular Weight | 1920.77 g/mol |
| Exact Mass | 1916.68 |
| IUPAC Name | 1-[4-[3-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-methoxyethylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrolidin-3-yl)amino]imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(oxolan-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one |
| SMILES | C=CC(=O)N1CCN(CCCc2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NC4CCN(C)C4)cc23)CC1.C=CC(=O)N1CCN(CCCc2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NC4CCOC4)nc23)CC1.C=CC(=O)N1CCN(CCCc2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NCCOC)cc23)CC1 |
| InChI | InChI=1S/C33H39Cl2N7O3.C31H35Cl2N7O4.C31H36Cl2N6O4/c1-5-29(43)41-13-11-40(12-14-41)9-6-7-22-20-42-25-16-28(37-23-8-10-39(2)19-23)36-18-21(25)15-24(33(42)38-22)30-31(34)26(44-3)17-27(45-4)32(30)35;1-4-25(41)39-11-9-38(10-12-39)8-5-6-20-17-40-29-19(16-34-31(37-29)36-21-7-13-44-18-21)14-22(30(40)35-20)26-27(32)23(42-2)15-24(43-3)28(26)33;1-5-27(40)38-12-10-37(11-13-38)9-6-7-21-19-39-23-16-26(34-8-14-41-2)35-18-20(23)15-22(31(39)36-21)28-29(32)24(42-3)17-25(43-4)30(28)33/h5,15-18,20,23H,1,6-14,19H2,2-4H3,(H,36,37);4,14-17,21H,1,5-13,18H2,2-3H3,(H,34,36,37);5,15-19H,1,6-14H2,2-4H3,(H,34,35) |
| InChIKey | GHUILNOQIOJZKX-UHFFFAOYSA-N |
| XLogP | 15.18 |
| TPSA | 287.28 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 132 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1920.77 |
| LogP ≤ 5 | 15.18 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 28 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 1-[4-[3-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-methoxyethylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrolidin-3-yl)amino]imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(oxolan-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[3-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-methoxyethylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrolidin-3-yl)amino]imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(oxolan-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one (CID 158260297) is 1-[4-[3-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-methoxyethylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrolidin-3-yl)amino]imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(oxolan-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[3-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-methoxyethylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrolidin-3-yl)amino]imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(oxolan-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[3-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-methoxyethylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrolidin-3-yl)amino]imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(oxolan-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(CCCc2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NC4CCN(C)C4)cc23)CC1.C=CC(=O)N1CCN(CCCc2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NC4CCOC4)nc23)CC1.C=CC(=O)N1CCN(CCCc2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NCCOC)cc23)CC1.
What is the InChIKey of 1-[4-[3-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-methoxyethylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrolidin-3-yl)amino]imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(oxolan-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is GHUILNOQIOJZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39Cl2N7O3.C31H35Cl2N7O4.C31H36Cl2N6O4/c1-5-29(43)41-13-11-40(12-14-41)9-6-7-22-20-42-25-16-28(37-23-8-10-39(2)19-23)36-18-21(25)15-24(33(42)38-22)30-31(34)26(44-3)17-27(45-4)32(30)35;1-4-25(41)39-11-9-38(10-12-39)8-5-6-20-17-40-29-19(16-34-31(37-29)36-21-7-13-44-18-21)14-22(30(40)35-20)26-27(32)23(42-2)15-24(43-3)28(26)33;1-5-27(40)38-12-10-37(11-13-38)9-6-7-21-19-39-23-16-26(34-8-14-41-2)35-18-20(23)15-22(31(39)36-21)28-29(32)24(42-3)17-25(43-4)30(28)33/h5,15-18,20,23H,1,6-14,19H2,2-4H3,(H,36,37);4,14-17,21H,1,5-13,18H2,2-3H3,(H,34,36,37);5,15-19H,1,6-14H2,2-4H3,(H,34,35).
What are the key properties of 1-[4-[3-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-methoxyethylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrolidin-3-yl)amino]imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(oxolan-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[3-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-methoxyethylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrolidin-3-yl)amino]imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(oxolan-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 1920.77 g/mol, XLogP of 15.18, 32 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-methoxyethylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrolidin-3-yl)amino]imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(oxolan-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158260297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
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