N-[2-[5-[[5-[4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxycyclohexa-1,3-dien-1-yl]-2-methyl-1,2,4-triazol-3-yl]amino]-4-chloroindazol-1-yl]-1-hydroxycyclopropyl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxyacetamide
C45H50Cl2N14O7 — CID 167157821
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[2-[5-[[5-[4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxycyclohexa-1,3-dien-1-yl]-2-methyl-1,2,4-triazol-3-yl]amino]-4-chloroindazol-1-yl]-1-hydroxycyclopropyl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxyacetamide
SMILESCOC1CC(c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)=CC=C1OCC(=O)NC1(O)CC1n1ncc2c(Cl)c(Nc3nc(C4=CC=C(OCC(=O)NC(C)(C)C)C(OC)C4)nn3C)ccc21
InChIInChI=1S/C45H50Cl2N14O7/c1-44(2,3)54-36(62)21-67-31-14-8-23(16-33(31)65-6)41-53-43(60(5)58-41)51-29-12-13-30-26(39(29)47)20-49-61(30)35-18-45(35,64)55-37(63)22-68-32-15-9-24(17-34(32)66-7)40-52-42(59(4)57-40)50-28-11-10-27-25(38(28)46)19-48-56-27/h8-15,19-20,33-35,64H,16-18,21-22H2,1-7H3,(H,48,56)(H,54,62)(H,55,63)(H,50,52,57)(H,51,53,58)
InChIKeyVYRODOWWJMUFBK-UHFFFAOYSA-N
MW969.89 g/mol
LogP5.73
Rot. Bonds16
About N-[2-[5-[[5-[4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxycyclohexa-1,3-dien-1-yl]-2-methyl-1,2,4-triazol-3-yl]amino]-4-chloroindazol-1-yl]-1-hydroxycyclopropyl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxyacetamide
N-[2-[5-[[5-[4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxycyclohexa-1,3-dien-1-yl]-2-methyl-1,2,4-triazol-3-yl]amino]-4-chloroindazol-1-yl]-1-hydroxycyclopropyl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxyacetamide (PubChem CID 167157821) has the molecular formula C45H50Cl2N14O7 and a molecular weight of 969.89 g/mol. Its IUPAC name is N-[2-[5-[[5-[4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxycyclohexa-1,3-dien-1-yl]-2-methyl-1,2,4-triazol-3-yl]amino]-4-chloroindazol-1-yl]-1-hydroxycyclopropyl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxyacetamide.
Molecular Properties
| Compound Name | N-[2-[5-[[5-[4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxycyclohexa-1,3-dien-1-yl]-2-methyl-1,2,4-triazol-3-yl]amino]-4-chloroindazol-1-yl]-1-hydroxycyclopropyl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxyacetamide |
|---|---|
| PubChem CID | 167157821 |
| Molecular Formula | C45H50Cl2N14O7 |
| Molecular Weight | 969.89 g/mol |
| Exact Mass | 968.34 |
| IUPAC Name | N-[2-[5-[[5-[4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxycyclohexa-1,3-dien-1-yl]-2-methyl-1,2,4-triazol-3-yl]amino]-4-chloroindazol-1-yl]-1-hydroxycyclopropyl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxyacetamide |
| SMILES | COC1CC(c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)=CC=C1OCC(=O)NC1(O)CC1n1ncc2c(Cl)c(Nc3nc(C4=CC=C(OCC(=O)NC(C)(C)C)C(OC)C4)nn3C)ccc21 |
| InChI | InChI=1S/C45H50Cl2N14O7/c1-44(2,3)54-36(62)21-67-31-14-8-23(16-33(31)65-6)41-53-43(60(5)58-41)51-29-12-13-30-26(39(29)47)20-49-61(30)35-18-45(35,64)55-37(63)22-68-32-15-9-24(17-34(32)66-7)40-52-42(59(4)57-40)50-28-11-10-27-25(38(28)46)19-48-56-27/h8-15,19-20,33-35,64H,16-18,21-22H2,1-7H3,(H,48,56)(H,54,62)(H,55,63)(H,50,52,57)(H,51,53,58) |
| InChIKey | VYRODOWWJMUFBK-UHFFFAOYSA-N |
| XLogP | 5.73 |
| TPSA | 247.33 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 68 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 969.89 |
| LogP ≤ 5 | 5.73 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 18 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-[2-[5-[[5-[4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxycyclohexa-1,3-dien-1-yl]-2-methyl-1,2,4-triazol-3-yl]amino]-4-chloroindazol-1-yl]-1-hydroxycyclopropyl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxyacetamide?
The IUPAC name of N-[2-[5-[[5-[4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxycyclohexa-1,3-dien-1-yl]-2-methyl-1,2,4-triazol-3-yl]amino]-4-chloroindazol-1-yl]-1-hydroxycyclopropyl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxyacetamide (CID 167157821) is N-[2-[5-[[5-[4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxycyclohexa-1,3-dien-1-yl]-2-methyl-1,2,4-triazol-3-yl]amino]-4-chloroindazol-1-yl]-1-hydroxycyclopropyl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxyacetamide.
What is the SMILES notation for N-[2-[5-[[5-[4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxycyclohexa-1,3-dien-1-yl]-2-methyl-1,2,4-triazol-3-yl]amino]-4-chloroindazol-1-yl]-1-hydroxycyclopropyl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxyacetamide?
The canonical SMILES for N-[2-[5-[[5-[4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxycyclohexa-1,3-dien-1-yl]-2-methyl-1,2,4-triazol-3-yl]amino]-4-chloroindazol-1-yl]-1-hydroxycyclopropyl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxyacetamide is COC1CC(c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)=CC=C1OCC(=O)NC1(O)CC1n1ncc2c(Cl)c(Nc3nc(C4=CC=C(OCC(=O)NC(C)(C)C)C(OC)C4)nn3C)ccc21.
What is the InChIKey of N-[2-[5-[[5-[4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxycyclohexa-1,3-dien-1-yl]-2-methyl-1,2,4-triazol-3-yl]amino]-4-chloroindazol-1-yl]-1-hydroxycyclopropyl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxyacetamide?
The InChIKey is VYRODOWWJMUFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50Cl2N14O7/c1-44(2,3)54-36(62)21-67-31-14-8-23(16-33(31)65-6)41-53-43(60(5)58-41)51-29-12-13-30-26(39(29)47)20-49-61(30)35-18-45(35,64)55-37(63)22-68-32-15-9-24(17-34(32)66-7)40-52-42(59(4)57-40)50-28-11-10-27-25(38(28)46)19-48-56-27/h8-15,19-20,33-35,64H,16-18,21-22H2,1-7H3,(H,48,56)(H,54,62)(H,55,63)(H,50,52,57)(H,51,53,58).
What are the key properties of N-[2-[5-[[5-[4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxycyclohexa-1,3-dien-1-yl]-2-methyl-1,2,4-triazol-3-yl]amino]-4-chloroindazol-1-yl]-1-hydroxycyclopropyl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxyacetamide?
N-[2-[5-[[5-[4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxycyclohexa-1,3-dien-1-yl]-2-methyl-1,2,4-triazol-3-yl]amino]-4-chloroindazol-1-yl]-1-hydroxycyclopropyl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxyacetamide has a molecular weight of 969.89 g/mol, XLogP of 5.73, 16 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[[5-[4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxycyclohexa-1,3-dien-1-yl]-2-methyl-1,2,4-triazol-3-yl]amino]-4-chloroindazol-1-yl]-1-hydroxycyclopropyl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxyacetamide is sourced from PubChem (CID 167157821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 167157821 — identifiers, structure, computed properties (public domain)
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