7-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one

C18H23N4O2+ — CID 7177233

IUPAC7-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1ccc2c(c1)[nH]c1c(=O)n(CCC[NH+]3CCOCC3)cnc12
InChIInChI=1S/C18H22N4O2/c1-13-3-4-14-15(11-13)20-17-16(14)19-12-22(18(17)23)6-2-5-21-7-9-24-10-8-21/h3-4,11-12,20H,2,5-10H2,1H3/p+1
InChIKeyLRHXUJPBTHCMTK-UHFFFAOYSA-O
MW327.41 g/mol
LogP0.49
Rot. Bonds4

About 7-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one

7-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 7177233) has the molecular formula C18H23N4O2+ and a molecular weight of 327.41 g/mol. Its IUPAC name is 7-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name7-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one
PubChem CID7177233
Molecular FormulaC18H23N4O2+
Molecular Weight327.41 g/mol
Exact Mass327.18
IUPAC Name7-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1ccc2c(c1)[nH]c1c(=O)n(CCC[NH+]3CCOCC3)cnc12
InChIInChI=1S/C18H22N4O2/c1-13-3-4-14-15(11-13)20-17-16(14)19-12-22(18(17)23)6-2-5-21-7-9-24-10-8-21/h3-4,11-12,20H,2,5-10H2,1H3/p+1
InChIKeyLRHXUJPBTHCMTK-UHFFFAOYSA-O
XLogP0.49
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-methyl-3-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 2048218
dimethyl-[2-(7-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)ethyl]azanium
CID 2046016
7-methyl-3-(3-propan-2-yloxypropyl)-5H-pyrimido[5,4-b]indol-4-one
CID 2028444
7-methyl-3-(2-piperazin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 664924
8-methyl-3-(2-phenylethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 915110
3-(3-ethoxypropyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 662745
3-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 170722034
dimethyl-[3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propyl]azanium
CID 6955520
3-(3-imidazol-1-ylpropyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 932398
3-benzyl-8-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 915720
3,8-dimethyl-5H-pyrimido[5,4-b]indol-4-one
CID 3106031
N-cyclohexyl-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 53028180

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 7-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one (CID 7177233) is 7-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 7-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 7-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one is Cc1ccc2c(c1)[nH]c1c(=O)n(CCC[NH+]3CCOCC3)cnc12.
What is the InChIKey of 7-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is LRHXUJPBTHCMTK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22N4O2/c1-13-3-4-14-15(11-13)20-17-16(14)19-12-22(18(17)23)6-2-5-21-7-9-24-10-8-21/h3-4,11-12,20H,2,5-10H2,1H3/p+1.
What are the key properties of 7-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one?
7-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 327.41 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 7177233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).