About N-[(R)-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]-(benzotriazol-1-yl)methyl]pyridin-2-amine
N-[(R)-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]-(benzotriazol-1-yl)methyl]pyridin-2-amine (PubChem CID 124530006) has the molecular formula C30H28N8O4
and a molecular weight of 564.61 g/mol. Its IUPAC name is N-[(R)-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]-(benzotriazol-1-yl)methyl]pyridin-2-amine.
Molecular Properties
| Compound Name | N-[(R)-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]-(benzotriazol-1-yl)methyl]pyridin-2-amine |
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| PubChem CID | 124530006 |
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| Molecular Formula | C30H28N8O4 |
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| Molecular Weight | 564.61 g/mol |
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| Exact Mass | 564.22 |
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| IUPAC Name | N-[(R)-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]-(benzotriazol-1-yl)methyl]pyridin-2-amine |
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| SMILES | O=[N+]([O-])c1cc([C@H](Nc2ccccn2)n2nnc3ccccc32)ccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 |
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| InChI | InChI=1S/C30H28N8O4/c39-38(40)26-18-22(30(32-29-7-3-4-12-31-29)37-24-6-2-1-5-23(24)33-34-37)9-10-25(26)36-15-13-35(14-16-36)19-21-8-11-27-28(17-21)42-20-41-27/h1-12,17-18,30H,13-16,19-20H2,(H,31,32)/t30-/m1/s1 |
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| InChIKey | FODWBRRZSDUVCL-SSEXGKCCSA-N |
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| XLogP | 4.44 |
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| TPSA | 123.71 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 564.61 |
| LogP ≤ 5 | 4.44 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'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 N-[(R)-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]-(benzotriazol-1-yl)methyl]pyridin-2-amine?
The IUPAC name of N-[(R)-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]-(benzotriazol-1-yl)methyl]pyridin-2-amine (CID 124530006) is N-[(R)-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]-(benzotriazol-1-yl)methyl]pyridin-2-amine.
What is the SMILES notation for N-[(R)-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]-(benzotriazol-1-yl)methyl]pyridin-2-amine?
The canonical SMILES for N-[(R)-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]-(benzotriazol-1-yl)methyl]pyridin-2-amine is O=[N+]([O-])c1cc([C@H](Nc2ccccn2)n2nnc3ccccc32)ccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-[(R)-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]-(benzotriazol-1-yl)methyl]pyridin-2-amine?
The InChIKey is FODWBRRZSDUVCL-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H28N8O4/c39-38(40)26-18-22(30(32-29-7-3-4-12-31-29)37-24-6-2-1-5-23(24)33-34-37)9-10-25(26)36-15-13-35(14-16-36)19-21-8-11-27-28(17-21)42-20-41-27/h1-12,17-18,30H,13-16,19-20H2,(H,31,32)/t30-/m1/s1.
What are the key properties of N-[(R)-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]-(benzotriazol-1-yl)methyl]pyridin-2-amine?
N-[(R)-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]-(benzotriazol-1-yl)methyl]pyridin-2-amine has a molecular weight of 564.61 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]-(benzotriazol-1-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 124530006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).