5-(3-methoxyphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene

C16H20N4O — CID 136841533

IUPAC5-(3-methoxyphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene
SMILESCOc1cccc(C2CNc3c4c(nn3C2)NCCC4)c1
InChIInChI=1S/C16H20N4O/c1-21-13-5-2-4-11(8-13)12-9-18-16-14-6-3-7-17-15(14)19-20(16)10-12/h2,4-5,8,12,18H,3,6-7,9-10H2,1H3,(H,17,19)
InChIKeyXHKNGDYGZORWPF-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.46
Rot. Bonds2

About 5-(3-methoxyphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene

5-(3-methoxyphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene (PubChem CID 136841533) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene
PubChem CID136841533
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name5-(3-methoxyphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene
SMILESCOc1cccc(C2CNc3c4c(nn3C2)NCCC4)c1
InChIInChI=1S/C16H20N4O/c1-21-13-5-2-4-11(8-13)12-9-18-16-14-6-3-7-17-15(14)19-20(16)10-12/h2,4-5,8,12,18H,3,6-7,9-10H2,1H3,(H,17,19)
InChIKeyXHKNGDYGZORWPF-UHFFFAOYSA-N
XLogP2.46
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid
CID 136688065
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CID 136841520
6-(3-methylphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene
CID 136841536
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CID 169265234
3-(3-methoxyphenyl)-1-propan-2-ylazetidine
CID 166469184
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CID 169265135
1-cyclopropyl-3-methoxybenzene;methanol
CID 70274289
(8R)-8-(3-methoxyphenyl)-6-azaspiro[3.4]octan-5-one
CID 125450834
2-(3-methoxyphenyl)piperidin-3-one;hydrochloride
CID 115044474
3-(3-methoxyphenyl)oxetane
CID 130113867
1-methoxy-3-(4-methylidenecyclohexyl)benzene
CID 89380194
4-(3-methoxyphenyl)-1-methylpiperidine
CID 3030189

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene?
The IUPAC name of 5-(3-methoxyphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene (CID 136841533) is 5-(3-methoxyphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene.
What is the SMILES notation for 5-(3-methoxyphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene?
The canonical SMILES for 5-(3-methoxyphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene is COc1cccc(C2CNc3c4c(nn3C2)NCCC4)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene?
The InChIKey is XHKNGDYGZORWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-21-13-5-2-4-11(8-13)12-9-18-16-14-6-3-7-17-15(14)19-20(16)10-12/h2,4-5,8,12,18H,3,6-7,9-10H2,1H3,(H,17,19).
What are the key properties of 5-(3-methoxyphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene?
5-(3-methoxyphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene has a molecular weight of 284.36 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene is sourced from PubChem (CID 136841533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).