N-(6-methyl-2-pyridinyl)-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine

C22H22N4O3 — CID 175655644

IUPACN-(6-methyl-2-pyridinyl)-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine
SMILESCc1cccc(N/C2=N\CCOCCOc3ccccc3Oc3ncccc32)n1
InChIInChI=1S/C22H22N4O3/c1-16-6-4-10-20(25-16)26-21-17-7-5-11-24-22(17)29-19-9-3-2-8-18(19)28-15-14-27-13-12-23-21/h2-11H,12-15H2,1H3,(H,23,25,26)
InChIKeyMFGBHFIWKQIUOA-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.85
Rot. Bonds1

About N-(6-methyl-2-pyridinyl)-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine

N-(6-methyl-2-pyridinyl)-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine (PubChem CID 175655644) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-(6-methyl-2-pyridinyl)-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine.

Molecular Properties

Compound NameN-(6-methyl-2-pyridinyl)-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine
PubChem CID175655644
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC NameN-(6-methyl-2-pyridinyl)-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine
SMILESCc1cccc(N/C2=N\CCOCCOc3ccccc3Oc3ncccc32)n1
InChIInChI=1S/C22H22N4O3/c1-16-6-4-10-20(25-16)26-21-17-7-5-11-24-22(17)29-19-9-3-2-8-18(19)28-15-14-27-13-12-23-21/h2-11H,12-15H2,1H3,(H,23,25,26)
InChIKeyMFGBHFIWKQIUOA-UHFFFAOYSA-N
XLogP3.85
TPSA77.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(6-methyl-2-pyridinyl)-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine with MolForge

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Related Compounds

N-(4-methyl-1,3-thiazol-2-yl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine
CID 110067287
N-[(3,5-dimethoxyphenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine
CID 110068033
N-(2-methylpropyl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine
CID 110067292
N-(pyridin-3-ylmethyl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine
CID 110067303
N-(6-methyl-2-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-7-amine
CID 158159052
N-[2-(4-fluorophenyl)ethyl]-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine
CID 110067964
2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;ethane
CID 91423085
1,4-dioxane;2-methylpyridine
CID 158048361
2,9,16,19,22,25,28,31-octaoxatetracyclo[30.4.0.03,8.010,15]hexatriaconta-1(36),3,5,7,10,12,14,32,34-nonaene
CID 19391907
2,3,5,6-tetrahydro-1,4,7-benzotrioxonine
CID 585925
2,5,8,11,14,17,20,23,26,29,36,39,42,45,48,51,54,57,60,63-icosaoxatricyclo[62.4.0.030,35]octahexaconta-1(68),30,32,34,64,66-hexaene
CID 18784255
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 139075381

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-2-pyridinyl)-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine?
The IUPAC name of N-(6-methyl-2-pyridinyl)-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine (CID 175655644) is N-(6-methyl-2-pyridinyl)-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine.
What is the SMILES notation for N-(6-methyl-2-pyridinyl)-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine?
The canonical SMILES for N-(6-methyl-2-pyridinyl)-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine is Cc1cccc(N/C2=N\CCOCCOc3ccccc3Oc3ncccc32)n1.
What is the InChIKey of N-(6-methyl-2-pyridinyl)-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine?
The InChIKey is MFGBHFIWKQIUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-16-6-4-10-20(25-16)26-21-17-7-5-11-24-22(17)29-19-9-3-2-8-18(19)28-15-14-27-13-12-23-21/h2-11H,12-15H2,1H3,(H,23,25,26).
What are the key properties of N-(6-methyl-2-pyridinyl)-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine?
N-(6-methyl-2-pyridinyl)-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine has a molecular weight of 390.44 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-2-pyridinyl)-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine is sourced from PubChem (CID 175655644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).