1-[(4-tert-butylphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide

C29H29N3O4 — CID 134154129

IUPAC1-[(4-tert-butylphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide
SMILESCC(C)(C)c1ccc(Cn2c(=O)c(C(=O)NCCc3ccccc3)cc3c([N+](=O)[O-])cccc32)cc1
InChIInChI=1S/C29H29N3O4/c1-29(2,3)22-14-12-21(13-15-22)19-31-25-10-7-11-26(32(35)36)23(25)18-24(28(31)34)27(33)30-17-16-20-8-5-4-6-9-20/h4-15,18H,16-17,19H2,1-3H3,(H,30,33)
InChIKeyDZNRKKGJOAXZDT-UHFFFAOYSA-N
MW483.57 g/mol
LogP5.23
Rot. Bonds7

About 1-[(4-tert-butylphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide

1-[(4-tert-butylphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide (PubChem CID 134154129) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide
PubChem CID134154129
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Name1-[(4-tert-butylphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide
SMILESCC(C)(C)c1ccc(Cn2c(=O)c(C(=O)NCCc3ccccc3)cc3c([N+](=O)[O-])cccc32)cc1
InChIInChI=1S/C29H29N3O4/c1-29(2,3)22-14-12-21(13-15-22)19-31-25-10-7-11-26(32(35)36)23(25)18-24(28(31)34)27(33)30-17-16-20-8-5-4-6-9-20/h4-15,18H,16-17,19H2,1-3H3,(H,30,33)
InChIKeyDZNRKKGJOAXZDT-UHFFFAOYSA-N
XLogP5.23
TPSA94.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-tert-butylphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide (CID 134154129) is 1-[(4-tert-butylphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide is CC(C)(C)c1ccc(Cn2c(=O)c(C(=O)NCCc3ccccc3)cc3c([N+](=O)[O-])cccc32)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide?
The InChIKey is DZNRKKGJOAXZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-29(2,3)22-14-12-21(13-15-22)19-31-25-10-7-11-26(32(35)36)23(25)18-24(28(31)34)27(33)30-17-16-20-8-5-4-6-9-20/h4-15,18H,16-17,19H2,1-3H3,(H,30,33).
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide?
1-[(4-tert-butylphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide has a molecular weight of 483.57 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide is sourced from PubChem (CID 134154129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).