About N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-N-methylacetamide
N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-N-methylacetamide (PubChem CID 10232292) has the molecular formula C35H41N5O4
and a molecular weight of 595.74 g/mol. Its IUPAC name is N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-N-methylacetamide.
Molecular Properties
| Compound Name | N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-N-methylacetamide |
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| PubChem CID | 10232292 |
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| Molecular Formula | C35H41N5O4 |
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| Molecular Weight | 595.74 g/mol |
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| Exact Mass | 595.32 |
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| IUPAC Name | N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-N-methylacetamide |
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| SMILES | COc1c(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc(C(C)(C)C)cc1N(C)C(C)=O |
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| InChI | InChI=1S/C35H41N5O4/c1-23(41)39(5)32-20-25(35(2,3)4)19-31(33(32)43-6)38-34(42)37-30-14-13-27(28-9-7-8-10-29(28)30)24-11-12-26(36-21-24)22-40-15-17-44-18-16-40/h7-14,19-21H,15-18,22H2,1-6H3,(H2,37,38,42) |
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| InChIKey | ASKMNBKOUIHYNF-UHFFFAOYSA-N |
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| XLogP | 6.67 |
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| TPSA | 96.03 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 595.74 |
| LogP ≤ 5 | 6.67 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-N-methylacetamide?
The IUPAC name of N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-N-methylacetamide (CID 10232292) is N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-N-methylacetamide.
What is the SMILES notation for N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-N-methylacetamide?
The canonical SMILES for N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-N-methylacetamide is COc1c(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc(C(C)(C)C)cc1N(C)C(C)=O.
What is the InChIKey of N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-N-methylacetamide?
The InChIKey is ASKMNBKOUIHYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O4/c1-23(41)39(5)32-20-25(35(2,3)4)19-31(33(32)43-6)38-34(42)37-30-14-13-27(28-9-7-8-10-29(28)30)24-11-12-26(36-21-24)22-40-15-17-44-18-16-40/h7-14,19-21H,15-18,22H2,1-6H3,(H2,37,38,42).
What are the key properties of N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-N-methylacetamide?
N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-N-methylacetamide has a molecular weight of 595.74 g/mol, XLogP of 6.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-N-methylacetamide is sourced from PubChem (CID 10232292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).