1-iodo-7-piperidin-1-yl-2,3-dihydroimidazo[2,1-b]quinazolin-5-one;hydrate;dihydrochloride

C15H21Cl2IN4O2 — CID 173073873

IUPAC1-iodo-7-piperidin-1-yl-2,3-dihydroimidazo[2,1-b]quinazolin-5-one;hydrate;dihydrochloride
SMILESCl.Cl.O.O=c1c2cc(N3CCCCC3)ccc2nc2n1CCN2I
InChIInChI=1S/C15H17IN4O.2ClH.H2O/c16-20-9-8-19-14(21)12-10-11(18-6-2-1-3-7-18)4-5-13(12)17-15(19)20;;;/h4-5,10H,1-3,6-9H2;2*1H;1H2
InChIKeyYOIMEWZNNVQJTH-UHFFFAOYSA-N
MW487.17 g/mol
LogP2.58
Rot. Bonds1

About 1-iodo-7-piperidin-1-yl-2,3-dihydroimidazo[2,1-b]quinazolin-5-one;hydrate;dihydrochloride

1-iodo-7-piperidin-1-yl-2,3-dihydroimidazo[2,1-b]quinazolin-5-one;hydrate;dihydrochloride (PubChem CID 173073873) has the molecular formula C15H21Cl2IN4O2 and a molecular weight of 487.17 g/mol. Its IUPAC name is 1-iodo-7-piperidin-1-yl-2,3-dihydroimidazo[2,1-b]quinazolin-5-one;hydrate;dihydrochloride.

Molecular Properties

Compound Name1-iodo-7-piperidin-1-yl-2,3-dihydroimidazo[2,1-b]quinazolin-5-one;hydrate;dihydrochloride
PubChem CID173073873
Molecular FormulaC15H21Cl2IN4O2
Molecular Weight487.17 g/mol
Exact Mass486.01
IUPAC Name1-iodo-7-piperidin-1-yl-2,3-dihydroimidazo[2,1-b]quinazolin-5-one;hydrate;dihydrochloride
SMILESCl.Cl.O.O=c1c2cc(N3CCCCC3)ccc2nc2n1CCN2I
InChIInChI=1S/C15H17IN4O.2ClH.H2O/c16-20-9-8-19-14(21)12-10-11(18-6-2-1-3-7-18)4-5-13(12)17-15(19)20;;;/h4-5,10H,1-3,6-9H2;2*1H;1H2
InChIKeyYOIMEWZNNVQJTH-UHFFFAOYSA-N
XLogP2.58
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.17
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-7-piperidin-1-yl-2,3-dihydroimidazo[2,1-b]quinazolin-5-one;hydrate;dihydrochloride?
The IUPAC name of 1-iodo-7-piperidin-1-yl-2,3-dihydroimidazo[2,1-b]quinazolin-5-one;hydrate;dihydrochloride (CID 173073873) is 1-iodo-7-piperidin-1-yl-2,3-dihydroimidazo[2,1-b]quinazolin-5-one;hydrate;dihydrochloride.
What is the SMILES notation for 1-iodo-7-piperidin-1-yl-2,3-dihydroimidazo[2,1-b]quinazolin-5-one;hydrate;dihydrochloride?
The canonical SMILES for 1-iodo-7-piperidin-1-yl-2,3-dihydroimidazo[2,1-b]quinazolin-5-one;hydrate;dihydrochloride is Cl.Cl.O.O=c1c2cc(N3CCCCC3)ccc2nc2n1CCN2I.
What is the InChIKey of 1-iodo-7-piperidin-1-yl-2,3-dihydroimidazo[2,1-b]quinazolin-5-one;hydrate;dihydrochloride?
The InChIKey is YOIMEWZNNVQJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IN4O.2ClH.H2O/c16-20-9-8-19-14(21)12-10-11(18-6-2-1-3-7-18)4-5-13(12)17-15(19)20;;;/h4-5,10H,1-3,6-9H2;2*1H;1H2.
What are the key properties of 1-iodo-7-piperidin-1-yl-2,3-dihydroimidazo[2,1-b]quinazolin-5-one;hydrate;dihydrochloride?
1-iodo-7-piperidin-1-yl-2,3-dihydroimidazo[2,1-b]quinazolin-5-one;hydrate;dihydrochloride has a molecular weight of 487.17 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-7-piperidin-1-yl-2,3-dihydroimidazo[2,1-b]quinazolin-5-one;hydrate;dihydrochloride is sourced from PubChem (CID 173073873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).