About N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]propanamide
N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]propanamide (PubChem CID 10167496) 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]propanamide.
Molecular Properties
| Compound Name | N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]propanamide |
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| PubChem CID | 10167496 |
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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]propanamide |
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| SMILES | CCC(=O)Nc1cc(C(C)(C)C)cc(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)c1OC |
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| InChI | InChI=1S/C35H41N5O4/c1-6-32(41)37-30-19-24(35(2,3)4)20-31(33(30)43-5)39-34(42)38-29-14-13-26(27-9-7-8-10-28(27)29)23-11-12-25(36-21-23)22-40-15-17-44-18-16-40/h7-14,19-21H,6,15-18,22H2,1-5H3,(H,37,41)(H2,38,39,42) |
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| InChIKey | XZOIAOHMOBBSMM-UHFFFAOYSA-N |
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| XLogP | 7.03 |
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| TPSA | 104.82 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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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 | 7.03 |
| H-Bond Donors ≤ 5 | 3 |
| 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]propanamide?
The IUPAC name of N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]propanamide (CID 10167496) is N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]propanamide.
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]propanamide?
The canonical SMILES for N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]propanamide is CCC(=O)Nc1cc(C(C)(C)C)cc(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)c1OC.
What is the InChIKey of N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]propanamide?
The InChIKey is XZOIAOHMOBBSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O4/c1-6-32(41)37-30-19-24(35(2,3)4)20-31(33(30)43-5)39-34(42)38-29-14-13-26(27-9-7-8-10-28(27)29)23-11-12-25(36-21-23)22-40-15-17-44-18-16-40/h7-14,19-21H,6,15-18,22H2,1-5H3,(H,37,41)(H2,38,39,42).
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]propanamide?
N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]propanamide has a molecular weight of 595.74 g/mol, XLogP of 7.03, 8 rotatable bonds, 3 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]propanamide is sourced from PubChem (CID 10167496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).