3-(3-imidazol-1-ylpropyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-one

C18H19N5O3 — CID 4252942

IUPAC3-(3-imidazol-1-ylpropyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1cc2[nH]c3c(=O)n(CCCn4ccnc4)cnc3c2cc1OC
InChIInChI=1S/C18H19N5O3/c1-25-14-8-12-13(9-15(14)26-2)21-17-16(12)20-11-23(18(17)24)6-3-5-22-7-4-19-10-22/h4,7-11,21H,3,5-6H2,1-2H3
InChIKeyQEYKTHZYLYGTRG-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.18
Rot. Bonds6

About 3-(3-imidazol-1-ylpropyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-one

3-(3-imidazol-1-ylpropyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 4252942) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is 3-(3-imidazol-1-ylpropyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-(3-imidazol-1-ylpropyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-one
PubChem CID4252942
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name3-(3-imidazol-1-ylpropyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1cc2[nH]c3c(=O)n(CCCn4ccnc4)cnc3c2cc1OC
InChIInChI=1S/C18H19N5O3/c1-25-14-8-12-13(9-15(14)26-2)21-17-16(12)20-11-23(18(17)24)6-3-5-22-7-4-19-10-22/h4,7-11,21H,3,5-6H2,1-2H3
InChIKeyQEYKTHZYLYGTRG-UHFFFAOYSA-N
XLogP2.18
TPSA86.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-imidazol-1-ylpropyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-(3-imidazol-1-ylpropyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-one (CID 4252942) is 3-(3-imidazol-1-ylpropyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-(3-imidazol-1-ylpropyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-(3-imidazol-1-ylpropyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-one is COc1cc2[nH]c3c(=O)n(CCCn4ccnc4)cnc3c2cc1OC.
What is the InChIKey of 3-(3-imidazol-1-ylpropyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is QEYKTHZYLYGTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-25-14-8-12-13(9-15(14)26-2)21-17-16(12)20-11-23(18(17)24)6-3-5-22-7-4-19-10-22/h4,7-11,21H,3,5-6H2,1-2H3.
What are the key properties of 3-(3-imidazol-1-ylpropyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-one?
3-(3-imidazol-1-ylpropyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 353.38 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-imidazol-1-ylpropyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 4252942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).