diethyl-[2-(9-methoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)ethyl]azanium

C17H23N4O2+ — CID 6956647

IUPACdiethyl-[2-(9-methoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)ethyl]azanium
SMILESCC[NH+](CC)CCn1cnc2c([nH]c3cccc(OC)c32)c1=O
InChIInChI=1S/C17H22N4O2/c1-4-20(5-2)9-10-21-11-18-15-14-12(19-16(15)17(21)22)7-6-8-13(14)23-3/h6-8,11,19H,4-5,9-10H2,1-3H3/p+1
InChIKeyBNUMUFVSIVTFJR-UHFFFAOYSA-O
MW315.40 g/mol
LogP0.81
Rot. Bonds6

About diethyl-[2-(9-methoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)ethyl]azanium

diethyl-[2-(9-methoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)ethyl]azanium (PubChem CID 6956647) has the molecular formula C17H23N4O2+ and a molecular weight of 315.40 g/mol. Its IUPAC name is diethyl-[2-(9-methoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)ethyl]azanium.

Molecular Properties

Compound Namediethyl-[2-(9-methoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)ethyl]azanium
PubChem CID6956647
Molecular FormulaC17H23N4O2+
Molecular Weight315.40 g/mol
Exact Mass315.18
IUPAC Namediethyl-[2-(9-methoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)ethyl]azanium
SMILESCC[NH+](CC)CCn1cnc2c([nH]c3cccc(OC)c32)c1=O
InChIInChI=1S/C17H22N4O2/c1-4-20(5-2)9-10-21-11-18-15-14-12(19-16(15)17(21)22)7-6-8-13(14)23-3/h6-8,11,19H,4-5,9-10H2,1-3H3/p+1
InChIKeyBNUMUFVSIVTFJR-UHFFFAOYSA-O
XLogP0.81
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl-[3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propyl]azanium
CID 6955520
4-(4-ethylpiperazin-4-ium-1-yl)-9-methoxy-5H-pyrimido[5,4-b]indole
CID 7561994
dimethyl-[2-(7-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)ethyl]azanium
CID 2046016
3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 3756947
8-bromo-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 3776417
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
(2S,6S)-4-(9-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine
CID 946665
8-methoxy-3-(2-morpholin-4-ylethyl)quinazolin-4-one
CID 39782631
N-(3,4-dimethoxyphenyl)-2-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)acetamide
CID 18525529
2-(8-bromo-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 30849331
3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(4-ethoxyphenyl)propanamide
CID 30849215

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-(9-methoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)ethyl]azanium?
The IUPAC name of diethyl-[2-(9-methoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)ethyl]azanium (CID 6956647) is diethyl-[2-(9-methoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)ethyl]azanium.
What is the SMILES notation for diethyl-[2-(9-methoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)ethyl]azanium?
The canonical SMILES for diethyl-[2-(9-methoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)ethyl]azanium is CC[NH+](CC)CCn1cnc2c([nH]c3cccc(OC)c32)c1=O.
What is the InChIKey of diethyl-[2-(9-methoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)ethyl]azanium?
The InChIKey is BNUMUFVSIVTFJR-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H22N4O2/c1-4-20(5-2)9-10-21-11-18-15-14-12(19-16(15)17(21)22)7-6-8-13(14)23-3/h6-8,11,19H,4-5,9-10H2,1-3H3/p+1.
What are the key properties of diethyl-[2-(9-methoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)ethyl]azanium?
diethyl-[2-(9-methoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)ethyl]azanium has a molecular weight of 315.40 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-(9-methoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)ethyl]azanium is sourced from PubChem (CID 6956647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).