7-methyl-3-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one

C18H23N4O+ — CID 2048218

IUPAC7-methyl-3-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1ccc2c(c1)[nH]c1c(=O)n(CC[NH+]3CCCCC3)cnc12
InChIInChI=1S/C18H22N4O/c1-13-5-6-14-15(11-13)20-17-16(14)19-12-22(18(17)23)10-9-21-7-3-2-4-8-21/h5-6,11-12,20H,2-4,7-10H2,1H3/p+1
InChIKeyFDYDPDYKMFTSJH-UHFFFAOYSA-O
MW311.41 g/mol
LogP1.26
Rot. Bonds3

About 7-methyl-3-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one

7-methyl-3-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 2048218) has the molecular formula C18H23N4O+ and a molecular weight of 311.41 g/mol. Its IUPAC name is 7-methyl-3-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name7-methyl-3-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one
PubChem CID2048218
Molecular FormulaC18H23N4O+
Molecular Weight311.41 g/mol
Exact Mass311.19
IUPAC Name7-methyl-3-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1ccc2c(c1)[nH]c1c(=O)n(CC[NH+]3CCCCC3)cnc12
InChIInChI=1S/C18H22N4O/c1-13-5-6-14-15(11-13)20-17-16(14)19-12-22(18(17)23)10-9-21-7-3-2-4-8-21/h5-6,11-12,20H,2-4,7-10H2,1H3/p+1
InChIKeyFDYDPDYKMFTSJH-UHFFFAOYSA-O
XLogP1.26
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 7-methyl-3-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one with MolForge

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Related Compounds

7-methoxy-3-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7472153
7-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7177233
dimethyl-[2-(7-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)ethyl]azanium
CID 2046016
7-methyl-3-(2-piperazin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 664924
7-methyl-3-(3-propan-2-yloxypropyl)-5H-pyrimido[5,4-b]indol-4-one
CID 2028444
8-methyl-3-(2-phenylethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 915110
N-cyclohexyl-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 53028180
3-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 170722034
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
3-[3-[cyclohexyl(methyl)amino]propyl]-5H-pyrimido[5,4-b]indol-4-one
CID 6623456
N-(cyclopropylmethyl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 53028283

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 7-methyl-3-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one (CID 2048218) is 7-methyl-3-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 7-methyl-3-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 7-methyl-3-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one is Cc1ccc2c(c1)[nH]c1c(=O)n(CC[NH+]3CCCCC3)cnc12.
What is the InChIKey of 7-methyl-3-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is FDYDPDYKMFTSJH-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22N4O/c1-13-5-6-14-15(11-13)20-17-16(14)19-12-22(18(17)23)10-9-21-7-3-2-4-8-21/h5-6,11-12,20H,2-4,7-10H2,1H3/p+1.
What are the key properties of 7-methyl-3-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one?
7-methyl-3-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 311.41 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 2048218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).