[(1S)-1-phenylpropyl] 3-(azidomethyl)-2-phenylquinoline-4-carboxylate

C26H22N4O2 — CID 59850127

IUPAC[(1S)-1-phenylpropyl] 3-(azidomethyl)-2-phenylquinoline-4-carboxylate
SMILESCC[C@H](OC(=O)c1c(CN=[N+]=[N-])c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C26H22N4O2/c1-2-23(18-11-5-3-6-12-18)32-26(31)24-20-15-9-10-16-22(20)29-25(21(24)17-28-30-27)19-13-7-4-8-14-19/h3-16,23H,2,17H2,1H3/t23-/m0/s1
InChIKeyQLQPVMGBAWISLQ-QHCPKHFHSA-N
MW422.49 g/mol
LogP7.02
Rot. Bonds7

About [(1S)-1-phenylpropyl] 3-(azidomethyl)-2-phenylquinoline-4-carboxylate

[(1S)-1-phenylpropyl] 3-(azidomethyl)-2-phenylquinoline-4-carboxylate (PubChem CID 59850127) has the molecular formula C26H22N4O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is [(1S)-1-phenylpropyl] 3-(azidomethyl)-2-phenylquinoline-4-carboxylate.

Molecular Properties

Compound Name[(1S)-1-phenylpropyl] 3-(azidomethyl)-2-phenylquinoline-4-carboxylate
PubChem CID59850127
Molecular FormulaC26H22N4O2
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC Name[(1S)-1-phenylpropyl] 3-(azidomethyl)-2-phenylquinoline-4-carboxylate
SMILESCC[C@H](OC(=O)c1c(CN=[N+]=[N-])c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C26H22N4O2/c1-2-23(18-11-5-3-6-12-18)32-26(31)24-20-15-9-10-16-22(20)29-25(21(24)17-28-30-27)19-13-7-4-8-14-19/h3-16,23H,2,17H2,1H3/t23-/m0/s1
InChIKeyQLQPVMGBAWISLQ-QHCPKHFHSA-N
XLogP7.02
TPSA87.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(dimethylamino)methyl]-2-phenylquinoline-4-carboxylate
CID 10781962
3-methyl-2-phenylquinoline-4-carbonyl azide
CID 139234731
3-amino-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
CID 10762413
N-(2-cyano-1-phenylethyl)-3-[(dimethylamino)methyl]-2-phenylquinoline-4-carboxamide
CID 71206675
2-phenyl-N-[(1S)-1-phenylpropyl]-3-(tritritiomethoxy)quinoline-4-carboxamide
CID 25261797
methyl 5-(azidomethyl)-4-phenylpyrimidine-2-carboxylate
CID 156842888
ethyl 4-pentyl-2-phenylquinoline-3-carboxylate
CID 45141730
2-phenylquinoline-3,4-dicarboxylic acid
CID 71341092
3-(methylsulfonylmethyl)-2-phenylquinoline-4-carboxylic acid
CID 59799728
2-(3-ethyl-2-phenylquinolin-4-yl)acetic acid
CID 21283577
methyl 2-(4-carbamoyl-2-phenylquinolin-3-yl)-2-phenylacetate
CID 67629826
4-butan-2-ylpyridine;3-hydroxy-N-methyl-2-phenylquinoline-4-carboxamide
CID 144802689

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylpropyl] 3-(azidomethyl)-2-phenylquinoline-4-carboxylate?
The IUPAC name of [(1S)-1-phenylpropyl] 3-(azidomethyl)-2-phenylquinoline-4-carboxylate (CID 59850127) is [(1S)-1-phenylpropyl] 3-(azidomethyl)-2-phenylquinoline-4-carboxylate.
What is the SMILES notation for [(1S)-1-phenylpropyl] 3-(azidomethyl)-2-phenylquinoline-4-carboxylate?
The canonical SMILES for [(1S)-1-phenylpropyl] 3-(azidomethyl)-2-phenylquinoline-4-carboxylate is CC[C@H](OC(=O)c1c(CN=[N+]=[N-])c(-c2ccccc2)nc2ccccc12)c1ccccc1.
What is the InChIKey of [(1S)-1-phenylpropyl] 3-(azidomethyl)-2-phenylquinoline-4-carboxylate?
The InChIKey is QLQPVMGBAWISLQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H22N4O2/c1-2-23(18-11-5-3-6-12-18)32-26(31)24-20-15-9-10-16-22(20)29-25(21(24)17-28-30-27)19-13-7-4-8-14-19/h3-16,23H,2,17H2,1H3/t23-/m0/s1.
What are the key properties of [(1S)-1-phenylpropyl] 3-(azidomethyl)-2-phenylquinoline-4-carboxylate?
[(1S)-1-phenylpropyl] 3-(azidomethyl)-2-phenylquinoline-4-carboxylate has a molecular weight of 422.49 g/mol, XLogP of 7.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-phenylpropyl] 3-(azidomethyl)-2-phenylquinoline-4-carboxylate is sourced from PubChem (CID 59850127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).