9-(4-methoxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-15-amine

C20H17N5O — CID 136645686

IUPAC9-(4-methoxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-15-amine
SMILESCOc1ccc(C2Nc3ccccc3-c3nc(N)nn4ccc2c34)cc1
InChIInChI=1S/C20H17N5O/c1-26-13-8-6-12(7-9-13)17-15-10-11-25-19(15)18(23-20(21)24-25)14-4-2-3-5-16(14)22-17/h2-11,17,22H,1H3,(H2,21,24)
InChIKeyNNKWZNMPCXWOCU-UHFFFAOYSA-N
MW343.39 g/mol
LogP3.50
Rot. Bonds2

About 9-(4-methoxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-15-amine

9-(4-methoxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-15-amine (PubChem CID 136645686) has the molecular formula C20H17N5O and a molecular weight of 343.39 g/mol. Its IUPAC name is 9-(4-methoxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-15-amine.

Molecular Properties

Compound Name9-(4-methoxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-15-amine
PubChem CID136645686
Molecular FormulaC20H17N5O
Molecular Weight343.39 g/mol
Exact Mass343.14
IUPAC Name9-(4-methoxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-15-amine
SMILESCOc1ccc(C2Nc3ccccc3-c3nc(N)nn4ccc2c34)cc1
InChIInChI=1S/C20H17N5O/c1-26-13-8-6-12(7-9-13)17-15-10-11-25-19(15)18(23-20(21)24-25)14-4-2-3-5-16(14)22-17/h2-11,17,22H,1H3,(H2,21,24)
InChIKeyNNKWZNMPCXWOCU-UHFFFAOYSA-N
XLogP3.50
TPSA77.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 9-(4-methoxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-15-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(4-methoxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-15-amine?
The IUPAC name of 9-(4-methoxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-15-amine (CID 136645686) is 9-(4-methoxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-15-amine.
What is the SMILES notation for 9-(4-methoxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-15-amine?
The canonical SMILES for 9-(4-methoxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-15-amine is COc1ccc(C2Nc3ccccc3-c3nc(N)nn4ccc2c34)cc1.
What is the InChIKey of 9-(4-methoxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-15-amine?
The InChIKey is NNKWZNMPCXWOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O/c1-26-13-8-6-12(7-9-13)17-15-10-11-25-19(15)18(23-20(21)24-25)14-4-2-3-5-16(14)22-17/h2-11,17,22H,1H3,(H2,21,24).
What are the key properties of 9-(4-methoxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-15-amine?
9-(4-methoxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-15-amine has a molecular weight of 343.39 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methoxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-15-amine is sourced from PubChem (CID 136645686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).