benzyl 2-(3-diazo-4-methoxy-2,4-dioxobutyl)-4-methyl-2H-quinoline-1-carboxylate

C23H21N3O5 — CID 101445575

IUPACbenzyl 2-(3-diazo-4-methoxy-2,4-dioxobutyl)-4-methyl-2H-quinoline-1-carboxylate
SMILESCOC(=O)C(=[N+]=[N-])C(=O)CC1C=C(C)c2ccccc2N1C(=O)OCc1ccccc1
InChIInChI=1S/C23H21N3O5/c1-15-12-17(13-20(27)21(25-24)22(28)30-2)26(19-11-7-6-10-18(15)19)23(29)31-14-16-8-4-3-5-9-16/h3-12,17H,13-14H2,1-2H3
InChIKeyMRBZGTCNMHMUQJ-UHFFFAOYSA-N
MW419.44 g/mol
LogP3.42
Rot. Bonds6

About benzyl 2-(3-diazo-4-methoxy-2,4-dioxobutyl)-4-methyl-2H-quinoline-1-carboxylate

benzyl 2-(3-diazo-4-methoxy-2,4-dioxobutyl)-4-methyl-2H-quinoline-1-carboxylate (PubChem CID 101445575) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is benzyl 2-(3-diazo-4-methoxy-2,4-dioxobutyl)-4-methyl-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(3-diazo-4-methoxy-2,4-dioxobutyl)-4-methyl-2H-quinoline-1-carboxylate
PubChem CID101445575
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Namebenzyl 2-(3-diazo-4-methoxy-2,4-dioxobutyl)-4-methyl-2H-quinoline-1-carboxylate
SMILESCOC(=O)C(=[N+]=[N-])C(=O)CC1C=C(C)c2ccccc2N1C(=O)OCc1ccccc1
InChIInChI=1S/C23H21N3O5/c1-15-12-17(13-20(27)21(25-24)22(28)30-2)26(19-11-7-6-10-18(15)19)23(29)31-14-16-8-4-3-5-9-16/h3-12,17H,13-14H2,1-2H3
InChIKeyMRBZGTCNMHMUQJ-UHFFFAOYSA-N
XLogP3.42
TPSA109.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze benzyl 2-(3-diazo-4-methoxy-2,4-dioxobutyl)-4-methyl-2H-quinoline-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-(3-diazo-4-methoxy-2,4-dioxobutyl)-2H-quinoline-1-carboxylate
CID 101445569
methyl 4-(1-benzoyl-2H-quinolin-2-yl)-2-diazo-3-oxobutanoate
CID 101445565
benzyl 2-diazo-5-methyl-3-oxohexanoate
CID 76539121
benzyl 2-diazo-3-oxo-5-phenylpentanoate
CID 101341598
benzyl 3-(2-methoxy-2-oxoethyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate
CID 11337141
methyl 2-diazo-3-oxo-3-[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate
CID 169024435
4-diazo-5-methoxy-3,5-dioxopentanoic acid
CID 137256579
benzyl 8-(methylamino)-3-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
CID 156705167
1-O-benzyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 11196673
benzyl 8-hydroxy-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylate
CID 150869662
1-O-benzyl 4-O-methyl (2S)-3-hydroxy-2-methyl-5-oxo-2H-pyrrole-1,4-dicarboxylate
CID 54717758
(4-methoxyphenyl)methyl 2-diazo-3-oxo-5-[4-oxo-3-[(2-phenylacetyl)amino]azetidin-2-yl]pentanoate
CID 86755102

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(3-diazo-4-methoxy-2,4-dioxobutyl)-4-methyl-2H-quinoline-1-carboxylate?
The IUPAC name of benzyl 2-(3-diazo-4-methoxy-2,4-dioxobutyl)-4-methyl-2H-quinoline-1-carboxylate (CID 101445575) is benzyl 2-(3-diazo-4-methoxy-2,4-dioxobutyl)-4-methyl-2H-quinoline-1-carboxylate.
What is the SMILES notation for benzyl 2-(3-diazo-4-methoxy-2,4-dioxobutyl)-4-methyl-2H-quinoline-1-carboxylate?
The canonical SMILES for benzyl 2-(3-diazo-4-methoxy-2,4-dioxobutyl)-4-methyl-2H-quinoline-1-carboxylate is COC(=O)C(=[N+]=[N-])C(=O)CC1C=C(C)c2ccccc2N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(3-diazo-4-methoxy-2,4-dioxobutyl)-4-methyl-2H-quinoline-1-carboxylate?
The InChIKey is MRBZGTCNMHMUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-15-12-17(13-20(27)21(25-24)22(28)30-2)26(19-11-7-6-10-18(15)19)23(29)31-14-16-8-4-3-5-9-16/h3-12,17H,13-14H2,1-2H3.
What are the key properties of benzyl 2-(3-diazo-4-methoxy-2,4-dioxobutyl)-4-methyl-2H-quinoline-1-carboxylate?
benzyl 2-(3-diazo-4-methoxy-2,4-dioxobutyl)-4-methyl-2H-quinoline-1-carboxylate has a molecular weight of 419.44 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(3-diazo-4-methoxy-2,4-dioxobutyl)-4-methyl-2H-quinoline-1-carboxylate is sourced from PubChem (CID 101445575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).