4-(4-ethylpiperazin-4-ium-1-yl)-7-methoxy-5H-pyrimido[5,4-b]indole

C17H22N5O+ — CID 7506397

IUPAC4-(4-ethylpiperazin-4-ium-1-yl)-7-methoxy-5H-pyrimido[5,4-b]indole
SMILESCC[NH+]1CCN(c2ncnc3c2[nH]c2cc(OC)ccc23)CC1
InChIInChI=1S/C17H21N5O/c1-3-21-6-8-22(9-7-21)17-16-15(18-11-19-17)13-5-4-12(23-2)10-14(13)20-16/h4-5,10-11,20H,3,6-9H2,1-2H3/p+1
InChIKeyUYBPNAIXLJRGAU-UHFFFAOYSA-O
MW312.40 g/mol
LogP0.84
Rot. Bonds3

About 4-(4-ethylpiperazin-4-ium-1-yl)-7-methoxy-5H-pyrimido[5,4-b]indole

4-(4-ethylpiperazin-4-ium-1-yl)-7-methoxy-5H-pyrimido[5,4-b]indole (PubChem CID 7506397) has the molecular formula C17H22N5O+ and a molecular weight of 312.40 g/mol. Its IUPAC name is 4-(4-ethylpiperazin-4-ium-1-yl)-7-methoxy-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name4-(4-ethylpiperazin-4-ium-1-yl)-7-methoxy-5H-pyrimido[5,4-b]indole
PubChem CID7506397
Molecular FormulaC17H22N5O+
Molecular Weight312.40 g/mol
Exact Mass312.18
IUPAC Name4-(4-ethylpiperazin-4-ium-1-yl)-7-methoxy-5H-pyrimido[5,4-b]indole
SMILESCC[NH+]1CCN(c2ncnc3c2[nH]c2cc(OC)ccc23)CC1
InChIInChI=1S/C17H21N5O/c1-3-21-6-8-22(9-7-21)17-16-15(18-11-19-17)13-5-4-12(23-2)10-14(13)20-16/h4-5,10-11,20H,3,6-9H2,1-2H3/p+1
InChIKeyUYBPNAIXLJRGAU-UHFFFAOYSA-O
XLogP0.84
TPSA58.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-methoxy-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-5H-pyrimido[5,4-b]indole
CID 2015860
4-(4-ethylpiperazin-4-ium-1-yl)-9-methoxy-5H-pyrimido[5,4-b]indole
CID 7561994
2-[4-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)piperazin-1-ium-1-yl]ethanol
CID 7518782
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methoxy-5H-pyrimido[5,4-b]indole
CID 663146
7-methoxy-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole
CID 3818506
4-[4-(3-methoxyphenyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole
CID 3851961
7,8-dimethoxy-4-pyrrolidin-1-yl-5H-pyrimido[5,4-b]indole
CID 942038
7-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole
CID 942625
8-ethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole
CID 2031324
7-methoxy-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrimido[5,4-b]indole
CID 51422174
4-(3,5-dimethylpiperidin-1-yl)-7-methyl-5H-pyrimido[5,4-b]indole
CID 4534736
7-methoxy-3-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7472153

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylpiperazin-4-ium-1-yl)-7-methoxy-5H-pyrimido[5,4-b]indole?
The IUPAC name of 4-(4-ethylpiperazin-4-ium-1-yl)-7-methoxy-5H-pyrimido[5,4-b]indole (CID 7506397) is 4-(4-ethylpiperazin-4-ium-1-yl)-7-methoxy-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 4-(4-ethylpiperazin-4-ium-1-yl)-7-methoxy-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 4-(4-ethylpiperazin-4-ium-1-yl)-7-methoxy-5H-pyrimido[5,4-b]indole is CC[NH+]1CCN(c2ncnc3c2[nH]c2cc(OC)ccc23)CC1.
What is the InChIKey of 4-(4-ethylpiperazin-4-ium-1-yl)-7-methoxy-5H-pyrimido[5,4-b]indole?
The InChIKey is UYBPNAIXLJRGAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21N5O/c1-3-21-6-8-22(9-7-21)17-16-15(18-11-19-17)13-5-4-12(23-2)10-14(13)20-16/h4-5,10-11,20H,3,6-9H2,1-2H3/p+1.
What are the key properties of 4-(4-ethylpiperazin-4-ium-1-yl)-7-methoxy-5H-pyrimido[5,4-b]indole?
4-(4-ethylpiperazin-4-ium-1-yl)-7-methoxy-5H-pyrimido[5,4-b]indole has a molecular weight of 312.40 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylpiperazin-4-ium-1-yl)-7-methoxy-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 7506397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).