About N-[(Z)-N-[[2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-fluoro-1-oxo-4-propan-2-yl-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]-N-ethylformamide
N-[(Z)-N-[[2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-fluoro-1-oxo-4-propan-2-yl-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]-N-ethylformamide (PubChem CID 155056572) has the molecular formula C25H31ClFN5O4
and a molecular weight of 520.01 g/mol. Its IUPAC name is N-[(Z)-N-[[2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-fluoro-1-oxo-4-propan-2-yl-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]-N-ethylformamide.
Molecular Properties
| Compound Name | N-[(Z)-N-[[2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-fluoro-1-oxo-4-propan-2-yl-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]-N-ethylformamide |
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| PubChem CID | 155056572 |
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| Molecular Formula | C25H31ClFN5O4 |
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| Molecular Weight | 520.01 g/mol |
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| Exact Mass | 519.20 |
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| IUPAC Name | N-[(Z)-N-[[2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-fluoro-1-oxo-4-propan-2-yl-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]-N-ethylformamide |
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| SMILES | CCN(C=O)/C(CO)=N\N(C)c1cc2c(cc1F)C(=O)N(c1c(C)cnc(OC)c1Cl)CC2C(C)C |
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| InChI | InChI=1S/C25H31ClFN5O4/c1-7-31(13-34)21(12-33)29-30(5)20-9-16-17(8-19(20)27)25(35)32(11-18(16)14(2)3)23-15(4)10-28-24(36-6)22(23)26/h8-10,13-14,18,33H,7,11-12H2,1-6H3/b29-21- |
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| InChIKey | YXPGZPGFICVSIX-ANYBSYGZSA-N |
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| XLogP | 3.81 |
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| TPSA | 98.57 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 520.01 |
| LogP ≤ 5 | 3.81 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Analyze N-[(Z)-N-[[2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-fluoro-1-oxo-4-propan-2-yl-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]-N-ethylformamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[(Z)-N-[[2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-fluoro-1-oxo-4-propan-2-yl-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]-N-ethylformamide?
The IUPAC name of N-[(Z)-N-[[2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-fluoro-1-oxo-4-propan-2-yl-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]-N-ethylformamide (CID 155056572) is N-[(Z)-N-[[2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-fluoro-1-oxo-4-propan-2-yl-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]-N-ethylformamide.
What is the SMILES notation for N-[(Z)-N-[[2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-fluoro-1-oxo-4-propan-2-yl-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]-N-ethylformamide?
The canonical SMILES for N-[(Z)-N-[[2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-fluoro-1-oxo-4-propan-2-yl-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]-N-ethylformamide is CCN(C=O)/C(CO)=N\N(C)c1cc2c(cc1F)C(=O)N(c1c(C)cnc(OC)c1Cl)CC2C(C)C.
What is the InChIKey of N-[(Z)-N-[[2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-fluoro-1-oxo-4-propan-2-yl-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]-N-ethylformamide?
The InChIKey is YXPGZPGFICVSIX-ANYBSYGZSA-N. The full InChI is InChI=1S/C25H31ClFN5O4/c1-7-31(13-34)21(12-33)29-30(5)20-9-16-17(8-19(20)27)25(35)32(11-18(16)14(2)3)23-15(4)10-28-24(36-6)22(23)26/h8-10,13-14,18,33H,7,11-12H2,1-6H3/b29-21-.
What are the key properties of N-[(Z)-N-[[2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-fluoro-1-oxo-4-propan-2-yl-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]-N-ethylformamide?
N-[(Z)-N-[[2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-fluoro-1-oxo-4-propan-2-yl-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]-N-ethylformamide has a molecular weight of 520.01 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-N-[[2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-fluoro-1-oxo-4-propan-2-yl-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]-N-ethylformamide is sourced from PubChem (CID 155056572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).