About 1-methyl-4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]naphthalen-1-yl]carbamoyl]piperidine
1-methyl-4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]naphthalen-1-yl]carbamoyl]piperidine (PubChem CID 66998718) has the molecular formula C27H38N4O5S
and a molecular weight of 530.69 g/mol. Its IUPAC name is 1-methyl-4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]naphthalen-1-yl]carbamoyl]piperidine.
Molecular Properties
| Compound Name | 1-methyl-4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]naphthalen-1-yl]carbamoyl]piperidine |
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| PubChem CID | 66998718 |
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| Molecular Formula | C27H38N4O5S |
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| Molecular Weight | 530.69 g/mol |
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| Exact Mass | 530.26 |
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| IUPAC Name | 1-methyl-4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]naphthalen-1-yl]carbamoyl]piperidine |
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| SMILES | CN1CCC(C(=O)Nc2ccc(N(C3CCN(C(=O)OC(C)(C)C)CC3)S(=O)O)c3ccccc23)CC1 |
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| InChI | InChI=1S/C27H38N4O5S/c1-27(2,3)36-26(33)30-17-13-20(14-18-30)31(37(34)35)24-10-9-23(21-7-5-6-8-22(21)24)28-25(32)19-11-15-29(4)16-12-19/h5-10,19-20H,11-18H2,1-4H3,(H,28,32)(H,34,35) |
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| InChIKey | GVTNYNRAQVWWMX-UHFFFAOYSA-N |
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| XLogP | 4.46 |
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| TPSA | 102.42 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 530.69 |
| LogP ≤ 5 | 4.46 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-methyl-4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]naphthalen-1-yl]carbamoyl]piperidine?
The IUPAC name of 1-methyl-4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]naphthalen-1-yl]carbamoyl]piperidine (CID 66998718) is 1-methyl-4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]naphthalen-1-yl]carbamoyl]piperidine.
What is the SMILES notation for 1-methyl-4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]naphthalen-1-yl]carbamoyl]piperidine?
The canonical SMILES for 1-methyl-4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]naphthalen-1-yl]carbamoyl]piperidine is CN1CCC(C(=O)Nc2ccc(N(C3CCN(C(=O)OC(C)(C)C)CC3)S(=O)O)c3ccccc23)CC1.
What is the InChIKey of 1-methyl-4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]naphthalen-1-yl]carbamoyl]piperidine?
The InChIKey is GVTNYNRAQVWWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O5S/c1-27(2,3)36-26(33)30-17-13-20(14-18-30)31(37(34)35)24-10-9-23(21-7-5-6-8-22(21)24)28-25(32)19-11-15-29(4)16-12-19/h5-10,19-20H,11-18H2,1-4H3,(H,28,32)(H,34,35).
What are the key properties of 1-methyl-4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]naphthalen-1-yl]carbamoyl]piperidine?
1-methyl-4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]naphthalen-1-yl]carbamoyl]piperidine has a molecular weight of 530.69 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]naphthalen-1-yl]carbamoyl]piperidine is sourced from PubChem (CID 66998718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).