1-methyl-8,14,22-trioxahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-5,11,17-triamine

C20H15N3O3 — CID 15122164

IUPAC1-methyl-8,14,22-trioxahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-5,11,17-triamine
SMILESCC12c3c4cc(N)cc3Oc3cc(N)cc(c31)Oc1cc(N)cc(c12)O4
InChIInChI=1S/C20H15N3O3/c1-20-17-11-2-8(21)3-12(17)25-15-6-10(23)7-16(19(15)20)26-14-5-9(22)4-13(24-11)18(14)20/h2-7H,21-23H2,1H3
InChIKeyDLQPZCJJVGFWHW-UHFFFAOYSA-N
MW345.36 g/mol
LogP4.10
Rot. Bonds

About 1-methyl-8,14,22-trioxahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-5,11,17-triamine

1-methyl-8,14,22-trioxahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-5,11,17-triamine (PubChem CID 15122164) has the molecular formula C20H15N3O3 and a molecular weight of 345.36 g/mol. Its IUPAC name is 1-methyl-8,14,22-trioxahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-5,11,17-triamine.

Molecular Properties

Compound Name1-methyl-8,14,22-trioxahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-5,11,17-triamine
PubChem CID15122164
Molecular FormulaC20H15N3O3
Molecular Weight345.36 g/mol
Exact Mass345.11
IUPAC Name1-methyl-8,14,22-trioxahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-5,11,17-triamine
SMILESCC12c3c4cc(N)cc3Oc3cc(N)cc(c31)Oc1cc(N)cc(c12)O4
InChIInChI=1S/C20H15N3O3/c1-20-17-11-2-8(21)3-12(17)25-15-6-10(23)7-16(19(15)20)26-14-5-9(22)4-13(24-11)18(14)20/h2-7H,21-23H2,1H3
InChIKeyDLQPZCJJVGFWHW-UHFFFAOYSA-N
XLogP4.10
TPSA105.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-8,14,22-trioxahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-5,11,17-triamine?
The IUPAC name of 1-methyl-8,14,22-trioxahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-5,11,17-triamine (CID 15122164) is 1-methyl-8,14,22-trioxahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-5,11,17-triamine.
What is the SMILES notation for 1-methyl-8,14,22-trioxahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-5,11,17-triamine?
The canonical SMILES for 1-methyl-8,14,22-trioxahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-5,11,17-triamine is CC12c3c4cc(N)cc3Oc3cc(N)cc(c31)Oc1cc(N)cc(c12)O4.
What is the InChIKey of 1-methyl-8,14,22-trioxahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-5,11,17-triamine?
The InChIKey is DLQPZCJJVGFWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3/c1-20-17-11-2-8(21)3-12(17)25-15-6-10(23)7-16(19(15)20)26-14-5-9(22)4-13(24-11)18(14)20/h2-7H,21-23H2,1H3.
What are the key properties of 1-methyl-8,14,22-trioxahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-5,11,17-triamine?
1-methyl-8,14,22-trioxahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-5,11,17-triamine has a molecular weight of 345.36 g/mol, XLogP of 4.10, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8,14,22-trioxahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-5,11,17-triamine is sourced from PubChem (CID 15122164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).