About tert-butyl N-[1-[4-[[6-(4-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate
tert-butyl N-[1-[4-[[6-(4-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate (PubChem CID 71142490) has the molecular formula C30H36N6O5
and a molecular weight of 560.66 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[[6-(4-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[1-[4-[[6-(4-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate |
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| PubChem CID | 71142490 |
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| Molecular Formula | C30H36N6O5 |
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| Molecular Weight | 560.66 g/mol |
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| Exact Mass | 560.27 |
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| IUPAC Name | tert-butyl N-[1-[4-[[6-(4-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate |
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| SMILES | CC(C)(C)OC(=O)NC1(c2ccc(Nc3nc(Nc4ccc(N5CCOCC5)cc4)ccc3[N+](=O)[O-])cc2)CCC1 |
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| InChI | InChI=1S/C30H36N6O5/c1-29(2,3)41-28(37)34-30(15-4-16-30)21-5-7-23(8-6-21)32-27-25(36(38)39)13-14-26(33-27)31-22-9-11-24(12-10-22)35-17-19-40-20-18-35/h5-14H,4,15-20H2,1-3H3,(H,34,37)(H2,31,32,33) |
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| InChIKey | CGPWBVMPSVCFEI-UHFFFAOYSA-N |
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| XLogP | 6.22 |
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| TPSA | 130.89 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 560.66 |
| LogP ≤ 5 | 6.22 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[1-[4-[[6-(4-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[[6-(4-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate (CID 71142490) is tert-butyl N-[1-[4-[[6-(4-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[[6-(4-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[[6-(4-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(Nc3nc(Nc4ccc(N5CCOCC5)cc4)ccc3[N+](=O)[O-])cc2)CCC1.
What is the InChIKey of tert-butyl N-[1-[4-[[6-(4-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate?
The InChIKey is CGPWBVMPSVCFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O5/c1-29(2,3)41-28(37)34-30(15-4-16-30)21-5-7-23(8-6-21)32-27-25(36(38)39)13-14-26(33-27)31-22-9-11-24(12-10-22)35-17-19-40-20-18-35/h5-14H,4,15-20H2,1-3H3,(H,34,37)(H2,31,32,33).
What are the key properties of tert-butyl N-[1-[4-[[6-(4-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate?
tert-butyl N-[1-[4-[[6-(4-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate has a molecular weight of 560.66 g/mol, XLogP of 6.22, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[[6-(4-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 71142490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).