7-methyl-22-[15-(1-methylindazol-5-yl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
C51H45N13O4 — CID 138458375
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC7-methyl-22-[15-(1-methylindazol-5-yl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
SMILESCc1ccc(-c2ccc3c(c2)C(=O)Nc2cc(C4CCn5cnnc5-c5cccc(n5)NC(=O)c5cc(-c6ccc7c(cnn7C)c6)ccc5OC4)cc(n2)-c2nncn2C(C)CCCO3)cn1
InChIInChI=1S/C51H45N13O4/c1-30-9-10-35(25-52-30)34-13-15-44-39(22-34)51(66)59-47-24-37(23-42(57-47)49-61-54-29-64(49)31(2)6-5-19-67-44)36-17-18-63-28-53-60-48(63)41-7-4-8-46(56-41)58-50(65)40-21-33(12-16-45(40)68-27-36)32-11-14-43-38(20-32)26-55-62(43)3/h4,7-16,20-26,28-29,31,36H,5-6,17-19,27H2,1-3H3,(H,56,58,65)(H,57,59,66)
InChIKeyMSMGFDHAEYCIAD-UHFFFAOYSA-N
MW904.01 g/mol
LogP8.72
Rot. Bonds3
About 7-methyl-22-[15-(1-methylindazol-5-yl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
7-methyl-22-[15-(1-methylindazol-5-yl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (PubChem CID 138458375) has the molecular formula C51H45N13O4 and a molecular weight of 904.01 g/mol. Its IUPAC name is 7-methyl-22-[15-(1-methylindazol-5-yl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.
Molecular Properties
| Compound Name | 7-methyl-22-[15-(1-methylindazol-5-yl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one |
|---|---|
| PubChem CID | 138458375 |
| Molecular Formula | C51H45N13O4 |
| Molecular Weight | 904.01 g/mol |
| Exact Mass | 903.37 |
| IUPAC Name | 7-methyl-22-[15-(1-methylindazol-5-yl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one |
| SMILES | Cc1ccc(-c2ccc3c(c2)C(=O)Nc2cc(C4CCn5cnnc5-c5cccc(n5)NC(=O)c5cc(-c6ccc7c(cnn7C)c6)ccc5OC4)cc(n2)-c2nncn2C(C)CCCO3)cn1 |
| InChI | InChI=1S/C51H45N13O4/c1-30-9-10-35(25-52-30)34-13-15-44-39(22-34)51(66)59-47-24-37(23-42(57-47)49-61-54-29-64(49)31(2)6-5-19-67-44)36-17-18-63-28-53-60-48(63)41-7-4-8-46(56-41)58-50(65)40-21-33(12-16-45(40)68-27-36)32-11-14-43-38(20-32)26-55-62(43)3/h4,7-16,20-26,28-29,31,36H,5-6,17-19,27H2,1-3H3,(H,56,58,65)(H,57,59,66) |
| InChIKey | MSMGFDHAEYCIAD-UHFFFAOYSA-N |
| XLogP | 8.72 |
| TPSA | 194.57 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 68 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 904.01 |
| LogP ≤ 5 | 8.72 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 15 |
Frequently Asked Questions
What is the IUPAC name of 7-methyl-22-[15-(1-methylindazol-5-yl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The IUPAC name of 7-methyl-22-[15-(1-methylindazol-5-yl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (CID 138458375) is 7-methyl-22-[15-(1-methylindazol-5-yl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.
What is the SMILES notation for 7-methyl-22-[15-(1-methylindazol-5-yl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The canonical SMILES for 7-methyl-22-[15-(1-methylindazol-5-yl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is Cc1ccc(-c2ccc3c(c2)C(=O)Nc2cc(C4CCn5cnnc5-c5cccc(n5)NC(=O)c5cc(-c6ccc7c(cnn7C)c6)ccc5OC4)cc(n2)-c2nncn2C(C)CCCO3)cn1.
What is the InChIKey of 7-methyl-22-[15-(1-methylindazol-5-yl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The InChIKey is MSMGFDHAEYCIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H45N13O4/c1-30-9-10-35(25-52-30)34-13-15-44-39(22-34)51(66)59-47-24-37(23-42(57-47)49-61-54-29-64(49)31(2)6-5-19-67-44)36-17-18-63-28-53-60-48(63)41-7-4-8-46(56-41)58-50(65)40-21-33(12-16-45(40)68-27-36)32-11-14-43-38(20-32)26-55-62(43)3/h4,7-16,20-26,28-29,31,36H,5-6,17-19,27H2,1-3H3,(H,56,58,65)(H,57,59,66).
What are the key properties of 7-methyl-22-[15-(1-methylindazol-5-yl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
7-methyl-22-[15-(1-methylindazol-5-yl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one has a molecular weight of 904.01 g/mol, XLogP of 8.72, 3 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-22-[15-(1-methylindazol-5-yl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is sourced from PubChem (CID 138458375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 138458375 — identifiers, structure, computed properties (public domain)
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