1-[1-[2-nitro-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

C29H30N6O5 — CID 10302462

IUPAC1-[1-[2-nitro-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=C(c1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C29H30N6O5/c36-28(33-17-15-32(16-18-33)27-7-3-4-12-30-27)21-8-9-25(26(19-21)35(38)39)31-13-10-23(11-14-31)34-24-6-2-1-5-22(24)20-40-29(34)37/h1-9,12,19,23H,10-11,13-18,20H2
InChIKeyFEARYEFDGXLQEB-UHFFFAOYSA-N
MW542.60 g/mol
LogP4.08
Rot. Bonds5

About 1-[1-[2-nitro-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

1-[1-[2-nitro-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 10302462) has the molecular formula C29H30N6O5 and a molecular weight of 542.60 g/mol. Its IUPAC name is 1-[1-[2-nitro-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-[2-nitro-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID10302462
Molecular FormulaC29H30N6O5
Molecular Weight542.60 g/mol
Exact Mass542.23
IUPAC Name1-[1-[2-nitro-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=C(c1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C29H30N6O5/c36-28(33-17-15-32(16-18-33)27-7-3-4-12-30-27)21-8-9-25(26(19-21)35(38)39)31-13-10-23(11-14-31)34-24-6-2-1-5-22(24)20-40-29(34)37/h1-9,12,19,23H,10-11,13-18,20H2
InChIKeyFEARYEFDGXLQEB-UHFFFAOYSA-N
XLogP4.08
TPSA112.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.60
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 1-[1-[2-nitro-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-[2-nitro-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 10302462) is 1-[1-[2-nitro-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-[2-nitro-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-[2-nitro-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is O=C(c1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 1-[1-[2-nitro-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is FEARYEFDGXLQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O5/c36-28(33-17-15-32(16-18-33)27-7-3-4-12-30-27)21-8-9-25(26(19-21)35(38)39)31-13-10-23(11-14-31)34-24-6-2-1-5-22(24)20-40-29(34)37/h1-9,12,19,23H,10-11,13-18,20H2.
What are the key properties of 1-[1-[2-nitro-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
1-[1-[2-nitro-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 542.60 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-nitro-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 10302462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).