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

C17H17N5O2 — CID 932398

IUPAC3-(3-imidazol-1-ylpropyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2c(c1)[nH]c1c(=O)n(CCCn3ccnc3)cnc12
InChIInChI=1S/C17H17N5O2/c1-24-12-3-4-13-14(9-12)20-16-15(13)19-11-22(17(16)23)7-2-6-21-8-5-18-10-21/h3-5,8-11,20H,2,6-7H2,1H3
InChIKeyJXESEANDXLASIS-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.17
Rot. Bonds5

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

3-(3-imidazol-1-ylpropyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 932398) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 3-(3-imidazol-1-ylpropyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-(3-imidazol-1-ylpropyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
PubChem CID932398
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name3-(3-imidazol-1-ylpropyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2c(c1)[nH]c1c(=O)n(CCCn3ccnc3)cnc12
InChIInChI=1S/C17H17N5O2/c1-24-12-3-4-13-14(9-12)20-16-15(13)19-11-22(17(16)23)7-2-6-21-8-5-18-10-21/h3-5,8-11,20H,2,6-7H2,1H3
InChIKeyJXESEANDXLASIS-UHFFFAOYSA-N
XLogP2.17
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-imidazol-1-ylpropyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-one
CID 4252942
3-(3-ethoxypropyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 662745
3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 3756947
3-[3-[benzyl(butyl)amino]propyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 23604633
3-(3-imidazol-1-ylpropyl)-6,7,8-trimethoxyquinazolin-4-one
CID 171388321
7-methyl-3-(3-propan-2-yloxypropyl)-5H-pyrimido[5,4-b]indol-4-one
CID 2028444
2-(2-fluoro-5-methoxyphenyl)-1-(3-imidazol-1-ylpropyl)imidazole
CID 56760532
7-methoxy-3-[(E)-pyridin-3-ylmethylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 6889491
3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(4-ethoxyphenyl)propanamide
CID 30849215
1-[6-(3-methoxyphenoxy)hexyl]imidazole
CID 3758429
1-[7-(2-chloro-4-methoxyphenoxy)heptyl]imidazole
CID 19378833
1-[5-(2-chloro-4-methoxyphenoxy)pentyl]imidazole
CID 18921807

Frequently Asked Questions

What is the IUPAC name of 3-(3-imidazol-1-ylpropyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-(3-imidazol-1-ylpropyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one (CID 932398) is 3-(3-imidazol-1-ylpropyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-(3-imidazol-1-ylpropyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-(3-imidazol-1-ylpropyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one is COc1ccc2c(c1)[nH]c1c(=O)n(CCCn3ccnc3)cnc12.
What is the InChIKey of 3-(3-imidazol-1-ylpropyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is JXESEANDXLASIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-24-12-3-4-13-14(9-12)20-16-15(13)19-11-22(17(16)23)7-2-6-21-8-5-18-10-21/h3-5,8-11,20H,2,6-7H2,1H3.
What are the key properties of 3-(3-imidazol-1-ylpropyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one?
3-(3-imidazol-1-ylpropyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 323.36 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-imidazol-1-ylpropyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 932398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).