(4-nitrophenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate

C31H31N7O6 — CID 134248984

IUPAC(4-nitrophenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate
SMILESCOc1ncc(-c2cc(-c3ncc(CN4CCN(C(C)C)CC4)o3)c3cn[nH]c3c2)cc1C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H31N7O6/c1-19(2)37-10-8-36(9-11-37)18-24-16-33-30(43-24)25-12-20(14-28-27(25)17-34-35-28)21-13-26(29(42-3)32-15-21)31(39)44-23-6-4-22(5-7-23)38(40)41/h4-7,12-17,19H,8-11,18H2,1-3H3,(H,34,35)
InChIKeyRIPPNYZENHPVOD-UHFFFAOYSA-N
MW597.63 g/mol
LogP4.94
Rot. Bonds9

About (4-nitrophenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate

(4-nitrophenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate (PubChem CID 134248984) has the molecular formula C31H31N7O6 and a molecular weight of 597.63 g/mol. Its IUPAC name is (4-nitrophenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate
PubChem CID134248984
Molecular FormulaC31H31N7O6
Molecular Weight597.63 g/mol
Exact Mass597.23
IUPAC Name(4-nitrophenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate
SMILESCOc1ncc(-c2cc(-c3ncc(CN4CCN(C(C)C)CC4)o3)c3cn[nH]c3c2)cc1C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H31N7O6/c1-19(2)37-10-8-36(9-11-37)18-24-16-33-30(43-24)25-12-20(14-28-27(25)17-34-35-28)21-13-26(29(42-3)32-15-21)31(39)44-23-6-4-22(5-7-23)38(40)41/h4-7,12-17,19H,8-11,18H2,1-3H3,(H,34,35)
InChIKeyRIPPNYZENHPVOD-UHFFFAOYSA-N
XLogP4.94
TPSA152.75 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.63
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate?
The IUPAC name of (4-nitrophenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate (CID 134248984) is (4-nitrophenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate?
The canonical SMILES for (4-nitrophenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate is COc1ncc(-c2cc(-c3ncc(CN4CCN(C(C)C)CC4)o3)c3cn[nH]c3c2)cc1C(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate?
The InChIKey is RIPPNYZENHPVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O6/c1-19(2)37-10-8-36(9-11-37)18-24-16-33-30(43-24)25-12-20(14-28-27(25)17-34-35-28)21-13-26(29(42-3)32-15-21)31(39)44-23-6-4-22(5-7-23)38(40)41/h4-7,12-17,19H,8-11,18H2,1-3H3,(H,34,35).
What are the key properties of (4-nitrophenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate?
(4-nitrophenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate has a molecular weight of 597.63 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate is sourced from PubChem (CID 134248984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).