tert-butyl (2R,3S)-1-benzyl-3-methyl-6-nitro-4-oxo-2-phenyl-2H-quinoline-3-carboxylate

C28H28N2O5 — CID 71653358

IUPACtert-butyl (2R,3S)-1-benzyl-3-methyl-6-nitro-4-oxo-2-phenyl-2H-quinoline-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(C)C(=O)c2cc([N+](=O)[O-])ccc2N(Cc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C28H28N2O5/c1-27(2,3)35-26(32)28(4)24(20-13-9-6-10-14-20)29(18-19-11-7-5-8-12-19)23-16-15-21(30(33)34)17-22(23)25(28)31/h5-17,24H,18H2,1-4H3/t24-,28+/m1/s1
InChIKeyUZTMLMXGHDATPT-YWEHKCAJSA-N
MW472.54 g/mol
LogP5.89
Rot. Bonds5

About tert-butyl (2R,3S)-1-benzyl-3-methyl-6-nitro-4-oxo-2-phenyl-2H-quinoline-3-carboxylate

tert-butyl (2R,3S)-1-benzyl-3-methyl-6-nitro-4-oxo-2-phenyl-2H-quinoline-3-carboxylate (PubChem CID 71653358) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is tert-butyl (2R,3S)-1-benzyl-3-methyl-6-nitro-4-oxo-2-phenyl-2H-quinoline-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-1-benzyl-3-methyl-6-nitro-4-oxo-2-phenyl-2H-quinoline-3-carboxylate
PubChem CID71653358
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Nametert-butyl (2R,3S)-1-benzyl-3-methyl-6-nitro-4-oxo-2-phenyl-2H-quinoline-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(C)C(=O)c2cc([N+](=O)[O-])ccc2N(Cc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C28H28N2O5/c1-27(2,3)35-26(32)28(4)24(20-13-9-6-10-14-20)29(18-19-11-7-5-8-12-19)23-16-15-21(30(33)34)17-22(23)25(28)31/h5-17,24H,18H2,1-4H3/t24-,28+/m1/s1
InChIKeyUZTMLMXGHDATPT-YWEHKCAJSA-N
XLogP5.89
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-dibenzyl-6-nitro-2-phenyl-2H-quinazolin-4-one
CID 5030007
(2S)-1,3-dibenzyl-6-nitro-2-(3,4,5-trimethoxyphenyl)-2H-quinazolin-4-one
CID 94854737
(2S)-1,3-dibenzyl-6-nitro-2-(4-propoxyphenyl)-2H-quinazolin-4-one
CID 126147959
(2R)-1,3-dibenzyl-2-(2-fluorophenyl)-6-nitro-2H-quinazolin-4-one
CID 41200793
2-[4-[(2R)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 126154395
N-(2-chlorophenyl)-2-[4-[(2S)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]acetamide
CID 126134482
2-[4-[(2R)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]-N-[(1S)-1-phenylethyl]acetamide
CID 126128838
(2S)-1,3-dibenzyl-2-[4-[(4-chlorophenyl)methoxy]phenyl]-6-nitro-2H-quinazolin-4-one
CID 126122068
tert-butyl 4-(2-benzyl-4-nitrophenyl)piperazine-1-carboxylate
CID 169178020
(2S)-1,3-dibenzyl-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-nitro-2H-quinazolin-4-one
CID 126120720
tert-butyl N-[(3R)-1-methyl-5-nitro-2-oxo-3-phenylmethoxyindol-3-yl]carbamate
CID 122397372
tert-butyl (2R,4R,5R)-4-benzyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 24806586

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-1-benzyl-3-methyl-6-nitro-4-oxo-2-phenyl-2H-quinoline-3-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-1-benzyl-3-methyl-6-nitro-4-oxo-2-phenyl-2H-quinoline-3-carboxylate (CID 71653358) is tert-butyl (2R,3S)-1-benzyl-3-methyl-6-nitro-4-oxo-2-phenyl-2H-quinoline-3-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-1-benzyl-3-methyl-6-nitro-4-oxo-2-phenyl-2H-quinoline-3-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-1-benzyl-3-methyl-6-nitro-4-oxo-2-phenyl-2H-quinoline-3-carboxylate is CC(C)(C)OC(=O)[C@]1(C)C(=O)c2cc([N+](=O)[O-])ccc2N(Cc2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of tert-butyl (2R,3S)-1-benzyl-3-methyl-6-nitro-4-oxo-2-phenyl-2H-quinoline-3-carboxylate?
The InChIKey is UZTMLMXGHDATPT-YWEHKCAJSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-27(2,3)35-26(32)28(4)24(20-13-9-6-10-14-20)29(18-19-11-7-5-8-12-19)23-16-15-21(30(33)34)17-22(23)25(28)31/h5-17,24H,18H2,1-4H3/t24-,28+/m1/s1.
What are the key properties of tert-butyl (2R,3S)-1-benzyl-3-methyl-6-nitro-4-oxo-2-phenyl-2H-quinoline-3-carboxylate?
tert-butyl (2R,3S)-1-benzyl-3-methyl-6-nitro-4-oxo-2-phenyl-2H-quinoline-3-carboxylate has a molecular weight of 472.54 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-1-benzyl-3-methyl-6-nitro-4-oxo-2-phenyl-2H-quinoline-3-carboxylate is sourced from PubChem (CID 71653358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).