6-[6-[4-[3-(1-adamantylamino)-3-oxopropyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide
C41H52N8O3 — CID 139413592
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-[6-[4-[3-(1-adamantylamino)-3-oxopropyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(CCC(=O)NC56CC7CC(CC(C7)C5)C6)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIInChI=1S/C41H52N8O3/c1-25(2)49-36-18-32(17-33(35(36)24-44-49)39(51)43-23-34-26(3)13-27(4)45-40(34)52)31-5-6-37(42-22-31)48-11-9-47(10-12-48)8-7-38(50)46-41-19-28-14-29(20-41)16-30(15-28)21-41/h5-6,13,17-18,22,24-25,28-30H,7-12,14-16,19-21,23H2,1-4H3,(H,43,51)(H,45,52)(H,46,50)
InChIKeyZVFHUWNZPOBTOR-UHFFFAOYSA-N
MW704.92 g/mol
LogP5.51
Rot. Bonds10
About 6-[6-[4-[3-(1-adamantylamino)-3-oxopropyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide
6-[6-[4-[3-(1-adamantylamino)-3-oxopropyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide (PubChem CID 139413592) has the molecular formula C41H52N8O3 and a molecular weight of 704.92 g/mol. Its IUPAC name is 6-[6-[4-[3-(1-adamantylamino)-3-oxopropyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide.
Molecular Properties
| Compound Name | 6-[6-[4-[3-(1-adamantylamino)-3-oxopropyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide |
|---|---|
| PubChem CID | 139413592 |
| Molecular Formula | C41H52N8O3 |
| Molecular Weight | 704.92 g/mol |
| Exact Mass | 704.42 |
| IUPAC Name | 6-[6-[4-[3-(1-adamantylamino)-3-oxopropyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide |
| SMILES | Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(CCC(=O)NC56CC7CC(CC(C7)C5)C6)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1 |
| InChI | InChI=1S/C41H52N8O3/c1-25(2)49-36-18-32(17-33(35(36)24-44-49)39(51)43-23-34-26(3)13-27(4)45-40(34)52)31-5-6-37(42-22-31)48-11-9-47(10-12-48)8-7-38(50)46-41-19-28-14-29(20-41)16-30(15-28)21-41/h5-6,13,17-18,22,24-25,28-30H,7-12,14-16,19-21,23H2,1-4H3,(H,43,51)(H,45,52)(H,46,50) |
| InChIKey | ZVFHUWNZPOBTOR-UHFFFAOYSA-N |
| XLogP | 5.51 |
| TPSA | 128.25 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 52 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 704.92 |
| LogP ≤ 5 | 5.51 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Frequently Asked Questions
What is the IUPAC name of 6-[6-[4-[3-(1-adamantylamino)-3-oxopropyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide?
The IUPAC name of 6-[6-[4-[3-(1-adamantylamino)-3-oxopropyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide (CID 139413592) is 6-[6-[4-[3-(1-adamantylamino)-3-oxopropyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide.
What is the SMILES notation for 6-[6-[4-[3-(1-adamantylamino)-3-oxopropyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide?
The canonical SMILES for 6-[6-[4-[3-(1-adamantylamino)-3-oxopropyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide is Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(CCC(=O)NC56CC7CC(CC(C7)C5)C6)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1.
What is the InChIKey of 6-[6-[4-[3-(1-adamantylamino)-3-oxopropyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide?
The InChIKey is ZVFHUWNZPOBTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52N8O3/c1-25(2)49-36-18-32(17-33(35(36)24-44-49)39(51)43-23-34-26(3)13-27(4)45-40(34)52)31-5-6-37(42-22-31)48-11-9-47(10-12-48)8-7-38(50)46-41-19-28-14-29(20-41)16-30(15-28)21-41/h5-6,13,17-18,22,24-25,28-30H,7-12,14-16,19-21,23H2,1-4H3,(H,43,51)(H,45,52)(H,46,50).
What are the key properties of 6-[6-[4-[3-(1-adamantylamino)-3-oxopropyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide?
6-[6-[4-[3-(1-adamantylamino)-3-oxopropyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide has a molecular weight of 704.92 g/mol, XLogP of 5.51, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[4-[3-(1-adamantylamino)-3-oxopropyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide is sourced from PubChem (CID 139413592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 139413592 — identifiers, structure, computed properties (public domain)
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