4,15,16-trimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaen-5-ol

C19H19NO4 — CID 56975219

IUPAC4,15,16-trimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaen-5-ol
SMILESCOc1cc2c(cc1O)cc1c3c(cc(OC)c(OC)c32)CCN1
InChIInChI=1S/C19H19NO4/c1-22-15-9-12-11(7-14(15)21)6-13-17-10(4-5-20-13)8-16(23-2)19(24-3)18(12)17/h6-9,20-21H,4-5H2,1-3H3
InChIKeyTYPCMJYWXUNVEA-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.69
Rot. Bonds3

About 4,15,16-trimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaen-5-ol

4,15,16-trimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaen-5-ol (PubChem CID 56975219) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 4,15,16-trimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaen-5-ol.

Molecular Properties

Compound Name4,15,16-trimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaen-5-ol
PubChem CID56975219
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name4,15,16-trimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaen-5-ol
SMILESCOc1cc2c(cc1O)cc1c3c(cc(OC)c(OC)c32)CCN1
InChIInChI=1S/C19H19NO4/c1-22-15-9-12-11(7-14(15)21)6-13-17-10(4-5-20-13)8-16(23-2)19(24-3)18(12)17/h6-9,20-21H,4-5H2,1-3H3
InChIKeyTYPCMJYWXUNVEA-UHFFFAOYSA-N
XLogP3.69
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,15,16-trimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaen-5-ol?
The IUPAC name of 4,15,16-trimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaen-5-ol (CID 56975219) is 4,15,16-trimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaen-5-ol.
What is the SMILES notation for 4,15,16-trimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaen-5-ol?
The canonical SMILES for 4,15,16-trimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaen-5-ol is COc1cc2c(cc1O)cc1c3c(cc(OC)c(OC)c32)CCN1.
What is the InChIKey of 4,15,16-trimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaen-5-ol?
The InChIKey is TYPCMJYWXUNVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-22-15-9-12-11(7-14(15)21)6-13-17-10(4-5-20-13)8-16(23-2)19(24-3)18(12)17/h6-9,20-21H,4-5H2,1-3H3.
What are the key properties of 4,15,16-trimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaen-5-ol?
4,15,16-trimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaen-5-ol has a molecular weight of 325.36 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,15,16-trimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaen-5-ol is sourced from PubChem (CID 56975219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).