N-[(R)-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]-(benzotriazol-1-yl)methyl]pyridin-2-amine

C30H28N8O4 — CID 124530006

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
• PubChem CID: 124530006
• Molecular Formula: C30H28N8O4
• Molecular Weight: 564.61 g/mol
• Exact Mass: 564.22
• IUPAC Name: N-[(R)-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]-(benzotriazol-1-yl)methyl]pyridin-2-amine
• SMILES: O=[N+]([O-])c1cc([C@H](Nc2ccccn2)n2nnc3ccccc32)ccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1
• 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
• InChIKey: FODWBRRZSDUVCL-SSEXGKCCSA-N
• XLogP: 4.44
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
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'}

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).