4-[3-[5-(4-iodophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol

C30H36IN3O3 — CID 71209920

IUPAC4-[3-[5-(4-iodophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
SMILESCOc1ccc2c3c1OC1CC(O)C=CC31CCN(CCCN1CC3CC1CN3c1ccc(I)cc1)C2
InChIInChI=1S/C30H36IN3O3/c1-36-26-8-3-20-17-32(14-11-30-10-9-25(35)16-27(30)37-29(26)28(20)30)12-2-13-33-18-24-15-23(33)19-34(24)22-6-4-21(31)5-7-22/h3-10,23-25,27,35H,2,11-19H2,1H3
InChIKeyIWNZWYGULSNVIV-UHFFFAOYSA-N
MW613.54 g/mol
LogP4.18
Rot. Bonds6

About 4-[3-[5-(4-iodophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol

4-[3-[5-(4-iodophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol (PubChem CID 71209920) has the molecular formula C30H36IN3O3 and a molecular weight of 613.54 g/mol. Its IUPAC name is 4-[3-[5-(4-iodophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol.

Molecular Properties

Compound Name4-[3-[5-(4-iodophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
PubChem CID71209920
Molecular FormulaC30H36IN3O3
Molecular Weight613.54 g/mol
Exact Mass613.18
IUPAC Name4-[3-[5-(4-iodophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
SMILESCOc1ccc2c3c1OC1CC(O)C=CC31CCN(CCCN1CC3CC1CN3c1ccc(I)cc1)C2
InChIInChI=1S/C30H36IN3O3/c1-36-26-8-3-20-17-32(14-11-30-10-9-25(35)16-27(30)37-29(26)28(20)30)12-2-13-33-18-24-15-23(33)19-34(24)22-6-4-21(31)5-7-22/h3-10,23-25,27,35H,2,11-19H2,1H3
InChIKeyIWNZWYGULSNVIV-UHFFFAOYSA-N
XLogP4.18
TPSA48.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.54
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[3-[5-(4-iodophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-(4-iodophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?
The IUPAC name of 4-[3-[5-(4-iodophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol (CID 71209920) is 4-[3-[5-(4-iodophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol.
What is the SMILES notation for 4-[3-[5-(4-iodophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?
The canonical SMILES for 4-[3-[5-(4-iodophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol is COc1ccc2c3c1OC1CC(O)C=CC31CCN(CCCN1CC3CC1CN3c1ccc(I)cc1)C2.
What is the InChIKey of 4-[3-[5-(4-iodophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?
The InChIKey is IWNZWYGULSNVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36IN3O3/c1-36-26-8-3-20-17-32(14-11-30-10-9-25(35)16-27(30)37-29(26)28(20)30)12-2-13-33-18-24-15-23(33)19-34(24)22-6-4-21(31)5-7-22/h3-10,23-25,27,35H,2,11-19H2,1H3.
What are the key properties of 4-[3-[5-(4-iodophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?
4-[3-[5-(4-iodophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol has a molecular weight of 613.54 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-(4-iodophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol is sourced from PubChem (CID 71209920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).