trimethyl-[4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2-pyridinyl]azanium

C23H26N5O2+ — CID 153328709

IUPACtrimethyl-[4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2-pyridinyl]azanium
SMILESCC(C)(C)OC(=O)n1c2ccncc2c2ccc(-c3ccnc([N+](C)(C)C)c3)nc21
InChIInChI=1S/C23H26N5O2/c1-23(2,3)30-22(29)27-19-10-11-24-14-17(19)16-7-8-18(26-21(16)27)15-9-12-25-20(13-15)28(4,5)6/h7-14H,1-6H3/q+1
InChIKeyXQDOKHHPQQROLU-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.63
Rot. Bonds2

About trimethyl-[4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2-pyridinyl]azanium

trimethyl-[4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2-pyridinyl]azanium (PubChem CID 153328709) has the molecular formula C23H26N5O2+ and a molecular weight of 404.49 g/mol. Its IUPAC name is trimethyl-[4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2-pyridinyl]azanium.

Molecular Properties

Compound Nametrimethyl-[4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2-pyridinyl]azanium
PubChem CID153328709
Molecular FormulaC23H26N5O2+
Molecular Weight404.49 g/mol
Exact Mass404.21
IUPAC Nametrimethyl-[4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2-pyridinyl]azanium
SMILESCC(C)(C)OC(=O)n1c2ccncc2c2ccc(-c3ccnc([N+](C)(C)C)c3)nc21
InChIInChI=1S/C23H26N5O2/c1-23(2,3)30-22(29)27-19-10-11-24-14-17(19)16-7-8-18(26-21(16)27)15-9-12-25-20(13-15)28(4,5)6/h7-14H,1-6H3/q+1
InChIKeyXQDOKHHPQQROLU-UHFFFAOYSA-N
XLogP4.63
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze trimethyl-[4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2-pyridinyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 11-(2-methyl-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
CID 145446375
tert-butyl 11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
CID 118010769
tert-butyl 11-(2-fluoro-6-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
CID 155792282
tert-butyl 11-(5-fluoro-2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
CID 155792286
bis(tert-butyl 11-(6-bromo-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate);2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 159321490
tert-butyl N-methyl-N-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)carbamate
CID 123197257
tert-butyl 7-[6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate
CID 134481685
tert-butyl 2-phenylpyrrolo[3,2-c]pyridine-1-carboxylate
CID 69193959
tert-butyl pyrido[2,3-b]indole-9-carboxylate
CID 141177264
tert-butyl 3-(1-hydroxy-1-phenylethyl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 101385624
tert-butyl 2-naphthalen-2-ylpyrrolo[2,3-c]pyridine-1-carboxylate
CID 16741844
tert-butyl 2-(4-iodobenzoyl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 138534617

Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2-pyridinyl]azanium?
The IUPAC name of trimethyl-[4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2-pyridinyl]azanium (CID 153328709) is trimethyl-[4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2-pyridinyl]azanium.
What is the SMILES notation for trimethyl-[4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2-pyridinyl]azanium?
The canonical SMILES for trimethyl-[4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2-pyridinyl]azanium is CC(C)(C)OC(=O)n1c2ccncc2c2ccc(-c3ccnc([N+](C)(C)C)c3)nc21.
What is the InChIKey of trimethyl-[4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2-pyridinyl]azanium?
The InChIKey is XQDOKHHPQQROLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N5O2/c1-23(2,3)30-22(29)27-19-10-11-24-14-17(19)16-7-8-18(26-21(16)27)15-9-12-25-20(13-15)28(4,5)6/h7-14H,1-6H3/q+1.
What are the key properties of trimethyl-[4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2-pyridinyl]azanium?
trimethyl-[4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2-pyridinyl]azanium has a molecular weight of 404.49 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2-pyridinyl]azanium is sourced from PubChem (CID 153328709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).