(4-nitrophenyl) 4-[5-carbamoyl-6-(4-phenoxyphenoxy)-2-pyridinyl]piperazine-1-carboxylate

C29H25N5O7 — CID 118038069

IUPAC(4-nitrophenyl) 4-[5-carbamoyl-6-(4-phenoxyphenoxy)-2-pyridinyl]piperazine-1-carboxylate
SMILESNC(=O)c1ccc(N2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)nc1Oc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C29H25N5O7/c30-27(35)25-14-15-26(31-28(25)40-23-12-10-22(11-13-23)39-21-4-2-1-3-5-21)32-16-18-33(19-17-32)29(36)41-24-8-6-20(7-9-24)34(37)38/h1-15H,16-19H2,(H2,30,35)
InChIKeyVWVMKKGQYVAANP-UHFFFAOYSA-N
MW555.55 g/mol
LogP4.99
Rot. Bonds8

About (4-nitrophenyl) 4-[5-carbamoyl-6-(4-phenoxyphenoxy)-2-pyridinyl]piperazine-1-carboxylate

(4-nitrophenyl) 4-[5-carbamoyl-6-(4-phenoxyphenoxy)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 118038069) has the molecular formula C29H25N5O7 and a molecular weight of 555.55 g/mol. Its IUPAC name is (4-nitrophenyl) 4-[5-carbamoyl-6-(4-phenoxyphenoxy)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-[5-carbamoyl-6-(4-phenoxyphenoxy)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID118038069
Molecular FormulaC29H25N5O7
Molecular Weight555.55 g/mol
Exact Mass555.18
IUPAC Name(4-nitrophenyl) 4-[5-carbamoyl-6-(4-phenoxyphenoxy)-2-pyridinyl]piperazine-1-carboxylate
SMILESNC(=O)c1ccc(N2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)nc1Oc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C29H25N5O7/c30-27(35)25-14-15-26(31-28(25)40-23-12-10-22(11-13-23)39-21-4-2-1-3-5-21)32-16-18-33(19-17-32)29(36)41-24-8-6-20(7-9-24)34(37)38/h1-15H,16-19H2,(H2,30,35)
InChIKeyVWVMKKGQYVAANP-UHFFFAOYSA-N
XLogP4.99
TPSA150.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.55
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

(4-nitrophenyl) 4-phenylpiperazine-1-carboxylate
CID 59594481
6-[(3S)-3-aminopyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
CID 118043277
phenyl 4-[(E)-N'-nitrocarbamimidoyl]piperazine-1-carboxylate
CID 46499556
(4-nitrophenyl) 4-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)piperazine-1-carboxylate
CID 86697451
6-(4-but-2-ynoylpiperazin-1-yl)-2-(4-phenoxyphenyl)pyridine-3-carboxamide
CID 145372173
(4-phenoxyphenyl) pyrrolidine-1-carboxylate
CID 54080617
(4-nitrophenyl) thiomorpholine-4-carboxylate
CID 58116495
(4-nitrophenyl) morpholine-4-carboxylate
CID 735624
(4-nitrophenyl) 4-[ethyl(methyl)amino]piperidine-1-carboxylate
CID 59047422
3-(4-nitrophenoxy)pyridazine-4-carboxylic acid
CID 80517221
2-(4-phenoxyphenoxy)-6-[(1S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]pyridine-3-carboxamide
CID 138722523
(4-phenoxyphenyl) thiomorpholine-4-carboxylate
CID 15225159

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 4-[5-carbamoyl-6-(4-phenoxyphenoxy)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 4-[5-carbamoyl-6-(4-phenoxyphenoxy)-2-pyridinyl]piperazine-1-carboxylate (CID 118038069) is (4-nitrophenyl) 4-[5-carbamoyl-6-(4-phenoxyphenoxy)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 4-[5-carbamoyl-6-(4-phenoxyphenoxy)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 4-[5-carbamoyl-6-(4-phenoxyphenoxy)-2-pyridinyl]piperazine-1-carboxylate is NC(=O)c1ccc(N2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)nc1Oc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (4-nitrophenyl) 4-[5-carbamoyl-6-(4-phenoxyphenoxy)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is VWVMKKGQYVAANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O7/c30-27(35)25-14-15-26(31-28(25)40-23-12-10-22(11-13-23)39-21-4-2-1-3-5-21)32-16-18-33(19-17-32)29(36)41-24-8-6-20(7-9-24)34(37)38/h1-15H,16-19H2,(H2,30,35).
What are the key properties of (4-nitrophenyl) 4-[5-carbamoyl-6-(4-phenoxyphenoxy)-2-pyridinyl]piperazine-1-carboxylate?
(4-nitrophenyl) 4-[5-carbamoyl-6-(4-phenoxyphenoxy)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 555.55 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-[5-carbamoyl-6-(4-phenoxyphenoxy)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 118038069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).