12-(5-methoxy-3-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine

C21H22N6O2 — CID 70942449

IUPAC12-(5-methoxy-3-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
SMILESCOc1cncc(-c2cnc3[nH]c4cnc(N)c(OC5CCNCC5)c4c3c2)c1
InChIInChI=1S/C21H22N6O2/c1-28-15-6-12(8-24-10-15)13-7-16-18-17(27-21(16)26-9-13)11-25-20(22)19(18)29-14-2-4-23-5-3-14/h6-11,14,23H,2-5H2,1H3,(H2,22,25)(H,26,27)
InChIKeyXTRGYTCFLXESGC-UHFFFAOYSA-N
MW390.45 g/mol
LogP2.89
Rot. Bonds4

About 12-(5-methoxy-3-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine

12-(5-methoxy-3-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine (PubChem CID 70942449) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 12-(5-methoxy-3-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine.

Molecular Properties

Compound Name12-(5-methoxy-3-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
PubChem CID70942449
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name12-(5-methoxy-3-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
SMILESCOc1cncc(-c2cnc3[nH]c4cnc(N)c(OC5CCNCC5)c4c3c2)c1
InChIInChI=1S/C21H22N6O2/c1-28-15-6-12(8-24-10-15)13-7-16-18-17(27-21(16)26-9-13)11-25-20(22)19(18)29-14-2-4-23-5-3-14/h6-11,14,23H,2-5H2,1H3,(H2,22,25)(H,26,27)
InChIKeyXTRGYTCFLXESGC-UHFFFAOYSA-N
XLogP2.89
TPSA110.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 12-(5-methoxy-3-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine with MolForge

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Related Compounds

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1-[2-(4-{3-phenyl-3H-imidazo[4,5-b]pyridin-6-yl}phenoxy)ethyl]piperidine
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4-[(E)-2-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}ethenyl]pyridin-2-amine
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4-[(E)-2-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}ethenyl]-N-ethylpyridin-2-amine
CID 23646992
4-[(E)-2-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}ethenyl]-N-cyclopropylpyridin-2-amine
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Meriolin 6
CID 24801185
7-methoxy-N-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-1,5-naphthyridin-4-amine
CID 25064730
4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]-N-(2-morpholin-4-ylphenyl)pyridin-2-amine
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Frequently Asked Questions

What is the IUPAC name of 12-(5-methoxy-3-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
The IUPAC name of 12-(5-methoxy-3-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine (CID 70942449) is 12-(5-methoxy-3-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine.
What is the SMILES notation for 12-(5-methoxy-3-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
The canonical SMILES for 12-(5-methoxy-3-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine is COc1cncc(-c2cnc3[nH]c4cnc(N)c(OC5CCNCC5)c4c3c2)c1.
What is the InChIKey of 12-(5-methoxy-3-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
The InChIKey is XTRGYTCFLXESGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-28-15-6-12(8-24-10-15)13-7-16-18-17(27-21(16)26-9-13)11-25-20(22)19(18)29-14-2-4-23-5-3-14/h6-11,14,23H,2-5H2,1H3,(H2,22,25)(H,26,27).
What are the key properties of 12-(5-methoxy-3-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
12-(5-methoxy-3-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine has a molecular weight of 390.45 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(5-methoxy-3-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine is sourced from PubChem (CID 70942449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).