azane;bis(2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid)

C34H37N7O6 — CID 173487096

IUPACazane;bis(2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid)
SMILESCC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O.CC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O.N
InChIInChI=1S/2C17H17N3O3.H3N/c2*1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13;/h2*4-9H,1-3H3,(H,21,22)(H,19,20,23);1H3
InChIKeyUZEMTWHCINLRLH-UHFFFAOYSA-N
MW639.71 g/mol
LogP4.61
Rot. Bonds6

About azane;bis(2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid)

azane;bis(2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid) (PubChem CID 173487096) has the molecular formula C34H37N7O6 and a molecular weight of 639.71 g/mol. Its IUPAC name is azane;bis(2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid).

Molecular Properties

Compound Nameazane;bis(2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid)
PubChem CID173487096
Molecular FormulaC34H37N7O6
Molecular Weight639.71 g/mol
Exact Mass639.28
IUPAC Nameazane;bis(2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid)
SMILESCC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O.CC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O.N
InChIInChI=1S/2C17H17N3O3.H3N/c2*1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13;/h2*4-9H,1-3H3,(H,21,22)(H,19,20,23);1H3
InChIKeyUZEMTWHCINLRLH-UHFFFAOYSA-N
XLogP4.61
TPSA218.30 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.71
LogP ≤ 54.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of azane;bis(2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid)?
The IUPAC name of azane;bis(2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid) (CID 173487096) is azane;bis(2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid).
What is the SMILES notation for azane;bis(2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid)?
The canonical SMILES for azane;bis(2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid) is CC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O.CC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O.N.
What is the InChIKey of azane;bis(2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid)?
The InChIKey is UZEMTWHCINLRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H17N3O3.H3N/c2*1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13;/h2*4-9H,1-3H3,(H,21,22)(H,19,20,23);1H3.
What are the key properties of azane;bis(2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid)?
azane;bis(2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid) has a molecular weight of 639.71 g/mol, XLogP of 4.61, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azane;bis(2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid) is sourced from PubChem (CID 173487096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).