3-benzyl-7-(7-imidazol-1-ylheptoxy)-6-methoxy-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one

C28H33N5O3 — CID 135668148

IUPAC3-benzyl-7-(7-imidazol-1-ylheptoxy)-6-methoxy-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one
SMILESCOc1c(OCCCCCCCn2ccnc2)ccc2c1CN1C(=N2)NC(=O)C1Cc1ccccc1
InChIInChI=1S/C28H33N5O3/c1-35-26-22-19-33-24(18-21-10-6-5-7-11-21)27(34)31-28(33)30-23(22)12-13-25(26)36-17-9-4-2-3-8-15-32-16-14-29-20-32/h5-7,10-14,16,20,24H,2-4,8-9,15,17-19H2,1H3,(H,30,31,34)
InChIKeyZISYPBXMQVXBNU-UHFFFAOYSA-N
MW487.60 g/mol
LogP4.47
Rot. Bonds12

About 3-benzyl-7-(7-imidazol-1-ylheptoxy)-6-methoxy-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one

3-benzyl-7-(7-imidazol-1-ylheptoxy)-6-methoxy-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one (PubChem CID 135668148) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is 3-benzyl-7-(7-imidazol-1-ylheptoxy)-6-methoxy-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one.

Molecular Properties

Compound Name3-benzyl-7-(7-imidazol-1-ylheptoxy)-6-methoxy-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one
PubChem CID135668148
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name3-benzyl-7-(7-imidazol-1-ylheptoxy)-6-methoxy-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one
SMILESCOc1c(OCCCCCCCn2ccnc2)ccc2c1CN1C(=N2)NC(=O)C1Cc1ccccc1
InChIInChI=1S/C28H33N5O3/c1-35-26-22-19-33-24(18-21-10-6-5-7-11-21)27(34)31-28(33)30-23(22)12-13-25(26)36-17-9-4-2-3-8-15-32-16-14-29-20-32/h5-7,10-14,16,20,24H,2-4,8-9,15,17-19H2,1H3,(H,30,31,34)
InChIKeyZISYPBXMQVXBNU-UHFFFAOYSA-N
XLogP4.47
TPSA80.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-(5-imidazol-1-ylpentoxy)-6-methoxy-3-methyl-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one
CID 135667667
3-benzyl-6-chloro-7-(4-imidazol-1-ylbutoxy)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one
CID 135667787
2-[7-(3-imidazol-1-ylpropoxy)-6-methoxy-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-3-yl]acetamide
CID 135667935
7-(2-imidazol-1-ylethoxy)-6-methoxy-3-phenyl-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one
CID 135668005
3-benzyl-6-chloro-7-(2-imidazol-1-ylethoxy)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one
CID 135667697
6-chloro-7-(6-imidazol-1-ylhexoxy)-3-methyl-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one
CID 135667984
3-hydroxy-7-(5-imidazol-1-ylpentoxy)-6-methoxy-1-methyl-3,5-dihydroimidazo[2,1-b]quinazolin-2-one
CID 70454954
2-[6-chloro-7-(5-imidazol-1-ylpentoxy)-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-3-yl]acetamide
CID 135668037
8-[(3-benzyl-6-chloro-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]octyl acetate
CID 135667857
3-(hydroxymethyl)-7-(8-imidazol-1-yloctoxy)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one
CID 135667732
3-[(3-ethyl-6-methoxy-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]propyl acetate
CID 135668081
7-(3-hydroxypropoxy)-6-methoxy-3-methyl-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one
CID 135667879

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-(7-imidazol-1-ylheptoxy)-6-methoxy-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one?
The IUPAC name of 3-benzyl-7-(7-imidazol-1-ylheptoxy)-6-methoxy-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one (CID 135668148) is 3-benzyl-7-(7-imidazol-1-ylheptoxy)-6-methoxy-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one.
What is the SMILES notation for 3-benzyl-7-(7-imidazol-1-ylheptoxy)-6-methoxy-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one?
The canonical SMILES for 3-benzyl-7-(7-imidazol-1-ylheptoxy)-6-methoxy-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one is COc1c(OCCCCCCCn2ccnc2)ccc2c1CN1C(=N2)NC(=O)C1Cc1ccccc1.
What is the InChIKey of 3-benzyl-7-(7-imidazol-1-ylheptoxy)-6-methoxy-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one?
The InChIKey is ZISYPBXMQVXBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-35-26-22-19-33-24(18-21-10-6-5-7-11-21)27(34)31-28(33)30-23(22)12-13-25(26)36-17-9-4-2-3-8-15-32-16-14-29-20-32/h5-7,10-14,16,20,24H,2-4,8-9,15,17-19H2,1H3,(H,30,31,34).
What are the key properties of 3-benzyl-7-(7-imidazol-1-ylheptoxy)-6-methoxy-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one?
3-benzyl-7-(7-imidazol-1-ylheptoxy)-6-methoxy-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one has a molecular weight of 487.60 g/mol, XLogP of 4.47, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-(7-imidazol-1-ylheptoxy)-6-methoxy-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one is sourced from PubChem (CID 135668148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).