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

C18H23N4O2+ — CID 7472153

IUPAC7-methoxy-3-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2c(c1)[nH]c1c(=O)n(CC[NH+]3CCCCC3)cnc12
InChIInChI=1S/C18H22N4O2/c1-24-13-5-6-14-15(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
InChIKeyCNKQEBWXXWJCIV-UHFFFAOYSA-O
MW327.41 g/mol
LogP0.96
Rot. Bonds4

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

7-methoxy-3-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 7472153) has the molecular formula C18H23N4O2+ and a molecular weight of 327.41 g/mol. Its IUPAC name is 7-methoxy-3-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name7-methoxy-3-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one
PubChem CID7472153
Molecular FormulaC18H23N4O2+
Molecular Weight327.41 g/mol
Exact Mass327.18
IUPAC Name7-methoxy-3-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2c(c1)[nH]c1c(=O)n(CC[NH+]3CCCCC3)cnc12
InChIInChI=1S/C18H22N4O2/c1-24-13-5-6-14-15(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
InChIKeyCNKQEBWXXWJCIV-UHFFFAOYSA-O
XLogP0.96
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 ≤ 50.96
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
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-imidazol-1-ylpropyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 932398
7-methoxy-3-(pyridin-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 938408
7-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7177233
3-[3-[benzyl(butyl)amino]propyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 23604633
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
4-(4-ethylpiperazin-4-ium-1-yl)-7-methoxy-5H-pyrimido[5,4-b]indole
CID 7506397
3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]propanamide
CID 53028303

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 7-methoxy-3-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one (CID 7472153) is 7-methoxy-3-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 7-methoxy-3-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 7-methoxy-3-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one is COc1ccc2c(c1)[nH]c1c(=O)n(CC[NH+]3CCCCC3)cnc12.
What is the InChIKey of 7-methoxy-3-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is CNKQEBWXXWJCIV-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22N4O2/c1-24-13-5-6-14-15(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-methoxy-3-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one?
7-methoxy-3-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 327.41 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 7472153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).