7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbaldehyde

C15H14N4O2 — CID 143688866

IUPAC7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbaldehyde
SMILESCn1cc(C=O)c(=O)c2ccc(CNc3ncc[nH]3)cc21
InChIInChI=1S/C15H14N4O2/c1-19-8-11(9-20)14(21)12-3-2-10(6-13(12)19)7-18-15-16-4-5-17-15/h2-6,8-9H,7H2,1H3,(H2,16,17,18)
InChIKeyJYBZIHYPRQOLQP-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.69
Rot. Bonds4

About 7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbaldehyde

7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbaldehyde (PubChem CID 143688866) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbaldehyde.

Molecular Properties

Compound Name7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbaldehyde
PubChem CID143688866
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Name7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbaldehyde
SMILESCn1cc(C=O)c(=O)c2ccc(CNc3ncc[nH]3)cc21
InChIInChI=1S/C15H14N4O2/c1-19-8-11(9-20)14(21)12-3-2-10(6-13(12)19)7-18-15-16-4-5-17-15/h2-6,8-9H,7H2,1H3,(H2,16,17,18)
InChIKeyJYBZIHYPRQOLQP-UHFFFAOYSA-N
XLogP1.69
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbaldehyde?
The IUPAC name of 7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbaldehyde (CID 143688866) is 7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbaldehyde.
What is the SMILES notation for 7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbaldehyde?
The canonical SMILES for 7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbaldehyde is Cn1cc(C=O)c(=O)c2ccc(CNc3ncc[nH]3)cc21.
What is the InChIKey of 7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbaldehyde?
The InChIKey is JYBZIHYPRQOLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2/c1-19-8-11(9-20)14(21)12-3-2-10(6-13(12)19)7-18-15-16-4-5-17-15/h2-6,8-9H,7H2,1H3,(H2,16,17,18).
What are the key properties of 7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbaldehyde?
7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbaldehyde has a molecular weight of 282.30 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbaldehyde is sourced from PubChem (CID 143688866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).