N-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentyl]acetamide
C41H46FN7O4 — CID 155787469
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentyl]acetamide
SMILESCC(=O)NCCCCCN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C41H46FN7O4/c1-27(51)43-14-4-3-5-15-47-17-19-48(20-18-47)32-11-12-38(44-24-32)45-36-23-31(25-46(2)40(36)52)33-7-6-8-37(34(33)26-50)49-16-13-29-21-30(28-9-10-28)22-35(42)39(29)41(49)53/h6-8,11-13,16,21-25,28,50H,3-5,9-10,14-15,17-20,26H2,1-2H3,(H,43,51)(H,44,45)
InChIKeyDPPUTFAGYWRUKN-UHFFFAOYSA-N
MW719.86 g/mol
LogP5.43
Rot. Bonds13
About N-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentyl]acetamide
N-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentyl]acetamide (PubChem CID 155787469) has the molecular formula C41H46FN7O4 and a molecular weight of 719.86 g/mol. Its IUPAC name is N-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentyl]acetamide.
Molecular Properties
| Compound Name | N-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentyl]acetamide |
|---|---|
| PubChem CID | 155787469 |
| Molecular Formula | C41H46FN7O4 |
| Molecular Weight | 719.86 g/mol |
| Exact Mass | 719.36 |
| IUPAC Name | N-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentyl]acetamide |
| SMILES | CC(=O)NCCCCCN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)cn(C)c3=O)nc2)CC1 |
| InChI | InChI=1S/C41H46FN7O4/c1-27(51)43-14-4-3-5-15-47-17-19-48(20-18-47)32-11-12-38(44-24-32)45-36-23-31(25-46(2)40(36)52)33-7-6-8-37(34(33)26-50)49-16-13-29-21-30(28-9-10-28)22-35(42)39(29)41(49)53/h6-8,11-13,16,21-25,28,50H,3-5,9-10,14-15,17-20,26H2,1-2H3,(H,43,51)(H,44,45) |
| InChIKey | DPPUTFAGYWRUKN-UHFFFAOYSA-N |
| XLogP | 5.43 |
| TPSA | 124.73 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 53 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 719.86 |
| LogP ≤ 5 | 5.43 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentyl]acetamide?
The IUPAC name of N-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentyl]acetamide (CID 155787469) is N-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentyl]acetamide.
What is the SMILES notation for N-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentyl]acetamide?
The canonical SMILES for N-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentyl]acetamide is CC(=O)NCCCCCN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)cn(C)c3=O)nc2)CC1.
What is the InChIKey of N-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentyl]acetamide?
The InChIKey is DPPUTFAGYWRUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46FN7O4/c1-27(51)43-14-4-3-5-15-47-17-19-48(20-18-47)32-11-12-38(44-24-32)45-36-23-31(25-46(2)40(36)52)33-7-6-8-37(34(33)26-50)49-16-13-29-21-30(28-9-10-28)22-35(42)39(29)41(49)53/h6-8,11-13,16,21-25,28,50H,3-5,9-10,14-15,17-20,26H2,1-2H3,(H,43,51)(H,44,45).
What are the key properties of N-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentyl]acetamide?
N-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentyl]acetamide has a molecular weight of 719.86 g/mol, XLogP of 5.43, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentyl]acetamide is sourced from PubChem (CID 155787469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155787469 — identifiers, structure, computed properties (public domain)
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