(17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 3-methylbenzoate

C27H25NO5 — CID 164611522

IUPAC(17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 3-methylbenzoate
SMILESCOc1ccc2c(c1OC(=O)c1cccc(C)c1)CN1CCc3cc4c(cc3C1C2)OCO4
InChIInChI=1S/C27H25NO5/c1-16-4-3-5-19(10-16)27(29)33-26-21-14-28-9-8-18-12-24-25(32-15-31-24)13-20(18)22(28)11-17(21)6-7-23(26)30-2/h3-7,10,12-13,22H,8-9,11,14-15H2,1-2H3
InChIKeyGJIVKEHDLJYCND-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.61
Rot. Bonds3

About (17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 3-methylbenzoate

(17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 3-methylbenzoate (PubChem CID 164611522) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is (17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 3-methylbenzoate.

Molecular Properties

Compound Name(17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 3-methylbenzoate
PubChem CID164611522
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Name(17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 3-methylbenzoate
SMILESCOc1ccc2c(c1OC(=O)c1cccc(C)c1)CN1CCc3cc4c(cc3C1C2)OCO4
InChIInChI=1S/C27H25NO5/c1-16-4-3-5-19(10-16)27(29)33-26-21-14-28-9-8-18-12-24-25(32-15-31-24)13-20(18)22(28)11-17(21)6-7-23(26)30-2/h3-7,10,12-13,22H,8-9,11,14-15H2,1-2H3
InChIKeyGJIVKEHDLJYCND-UHFFFAOYSA-N
XLogP4.61
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 3-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 3-methylbenzoate?
The IUPAC name of (17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 3-methylbenzoate (CID 164611522) is (17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 3-methylbenzoate.
What is the SMILES notation for (17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 3-methylbenzoate?
The canonical SMILES for (17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 3-methylbenzoate is COc1ccc2c(c1OC(=O)c1cccc(C)c1)CN1CCc3cc4c(cc3C1C2)OCO4.
What is the InChIKey of (17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 3-methylbenzoate?
The InChIKey is GJIVKEHDLJYCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO5/c1-16-4-3-5-19(10-16)27(29)33-26-21-14-28-9-8-18-12-24-25(32-15-31-24)13-20(18)22(28)11-17(21)6-7-23(26)30-2/h3-7,10,12-13,22H,8-9,11,14-15H2,1-2H3.
What are the key properties of (17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 3-methylbenzoate?
(17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 3-methylbenzoate has a molecular weight of 443.50 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 3-methylbenzoate is sourced from PubChem (CID 164611522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).