7-methyl-N-(3-morpholin-4-ylpropyl)-1,4-dioxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazine-1,4-diium-3-amine

C18H25N5O3 — CID 135526567

IUPAC7-methyl-N-(3-morpholin-4-ylpropyl)-1,4-dioxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazine-1,4-diium-3-amine
SMILESCC1Cc2cc3c(cc2C1)[n+]([O-])c(NCCCN1CCOCC1)n[n+]3[O-]
InChIInChI=1S/C18H25N5O3/c1-13-9-14-11-16-17(12-15(14)10-13)23(25)20-18(22(16)24)19-3-2-4-21-5-7-26-8-6-21/h11-13H,2-10H2,1H3,(H,19,20)
InChIKeyURTWQJURFIBEDK-UHFFFAOYSA-N
MW359.43 g/mol
LogP0.37
Rot. Bonds5

About 7-methyl-N-(3-morpholin-4-ylpropyl)-1,4-dioxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazine-1,4-diium-3-amine

7-methyl-N-(3-morpholin-4-ylpropyl)-1,4-dioxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazine-1,4-diium-3-amine (PubChem CID 135526567) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 7-methyl-N-(3-morpholin-4-ylpropyl)-1,4-dioxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazine-1,4-diium-3-amine.

Molecular Properties

Compound Name7-methyl-N-(3-morpholin-4-ylpropyl)-1,4-dioxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazine-1,4-diium-3-amine
PubChem CID135526567
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name7-methyl-N-(3-morpholin-4-ylpropyl)-1,4-dioxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazine-1,4-diium-3-amine
SMILESCC1Cc2cc3c(cc2C1)[n+]([O-])c(NCCCN1CCOCC1)n[n+]3[O-]
InChIInChI=1S/C18H25N5O3/c1-13-9-14-11-16-17(12-15(14)10-13)23(25)20-18(22(16)24)19-3-2-4-21-5-7-26-8-6-21/h11-13H,2-10H2,1H3,(H,19,20)
InChIKeyURTWQJURFIBEDK-UHFFFAOYSA-N
XLogP0.37
TPSA91.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-chloro-7-methyl-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium;7-methyl-N-(3-morpholin-4-ylpropyl)-1,4-dioxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazine-1,4-diium-3-amine;7-methyl-N-(3-morpholin-4-ylpropyl)-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium-3-amine
CID 161418359
N-(3-morpholin-4-ylpropyl)-1,2,4-oxadiazol-5-amine
CID 91579922
6-chloro-N-(3-morpholin-4-ylpropyl)-4-nitropyridin-2-amine
CID 103888266
6-methoxy-5-methyl-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine
CID 66324992
4-[3-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)propyl]morpholine
CID 24749392
2-tert-butyl-6-chloro-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine
CID 80945888
3-morpholin-4-yl-N-[1-(4-propan-2-ylphenyl)ethyl]propan-1-amine
CID 43205019
6-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidin-4-amine
CID 23492249
3,5-dichloro-6-N-(3-morpholin-4-ylpropyl)pyridine-2,6-diamine
CID 102755807
6-chloro-N-(3-morpholin-4-ylpropyl)-2-propylpyrimidin-4-amine
CID 80940890
6-chloro-5-ethyl-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine
CID 63729586
6-methoxy-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine
CID 66325980

Frequently Asked Questions

What is the IUPAC name of 7-methyl-N-(3-morpholin-4-ylpropyl)-1,4-dioxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazine-1,4-diium-3-amine?
The IUPAC name of 7-methyl-N-(3-morpholin-4-ylpropyl)-1,4-dioxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazine-1,4-diium-3-amine (CID 135526567) is 7-methyl-N-(3-morpholin-4-ylpropyl)-1,4-dioxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazine-1,4-diium-3-amine.
What is the SMILES notation for 7-methyl-N-(3-morpholin-4-ylpropyl)-1,4-dioxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazine-1,4-diium-3-amine?
The canonical SMILES for 7-methyl-N-(3-morpholin-4-ylpropyl)-1,4-dioxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazine-1,4-diium-3-amine is CC1Cc2cc3c(cc2C1)[n+]([O-])c(NCCCN1CCOCC1)n[n+]3[O-].
What is the InChIKey of 7-methyl-N-(3-morpholin-4-ylpropyl)-1,4-dioxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazine-1,4-diium-3-amine?
The InChIKey is URTWQJURFIBEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-13-9-14-11-16-17(12-15(14)10-13)23(25)20-18(22(16)24)19-3-2-4-21-5-7-26-8-6-21/h11-13H,2-10H2,1H3,(H,19,20).
What are the key properties of 7-methyl-N-(3-morpholin-4-ylpropyl)-1,4-dioxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazine-1,4-diium-3-amine?
7-methyl-N-(3-morpholin-4-ylpropyl)-1,4-dioxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazine-1,4-diium-3-amine has a molecular weight of 359.43 g/mol, XLogP of 0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-N-(3-morpholin-4-ylpropyl)-1,4-dioxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazine-1,4-diium-3-amine is sourced from PubChem (CID 135526567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).