(17-methoxy-5,6-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 4-methoxybenzoate

C27H25NO6 — CID 89454353

IUPAC(17-methoxy-5,6-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2c(OC)ccc3c2CN2CCc4cc5c(cc4C2C3)OOC5)cc1
InChIInChI=1S/C27H25NO6/c1-30-20-6-3-16(4-7-20)27(29)33-26-22-14-28-10-9-18-11-19-15-32-34-25(19)13-21(18)23(28)12-17(22)5-8-24(26)31-2/h3-8,11,13,23H,9-10,12,14-15H2,1-2H3
InChIKeyBWJIRMISNNKKOL-UHFFFAOYSA-N
MW459.50 g/mol
LogP4.40
Rot. Bonds4

About (17-methoxy-5,6-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 4-methoxybenzoate

(17-methoxy-5,6-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 4-methoxybenzoate (PubChem CID 89454353) has the molecular formula C27H25NO6 and a molecular weight of 459.50 g/mol. Its IUPAC name is (17-methoxy-5,6-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 4-methoxybenzoate.

Molecular Properties

Compound Name(17-methoxy-5,6-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 4-methoxybenzoate
PubChem CID89454353
Molecular FormulaC27H25NO6
Molecular Weight459.50 g/mol
Exact Mass459.17
IUPAC Name(17-methoxy-5,6-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2c(OC)ccc3c2CN2CCc4cc5c(cc4C2C3)OOC5)cc1
InChIInChI=1S/C27H25NO6/c1-30-20-6-3-16(4-7-20)27(29)33-26-22-14-28-10-9-18-11-19-15-32-34-25(19)13-21(18)23(28)12-17(22)5-8-24(26)31-2/h3-8,11,13,23H,9-10,12,14-15H2,1-2H3
InChIKeyBWJIRMISNNKKOL-UHFFFAOYSA-N
XLogP4.40
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (17-methoxy-5,6-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 4-methoxybenzoate?
The IUPAC name of (17-methoxy-5,6-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 4-methoxybenzoate (CID 89454353) is (17-methoxy-5,6-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 4-methoxybenzoate.
What is the SMILES notation for (17-methoxy-5,6-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 4-methoxybenzoate?
The canonical SMILES for (17-methoxy-5,6-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 4-methoxybenzoate is COc1ccc(C(=O)Oc2c(OC)ccc3c2CN2CCc4cc5c(cc4C2C3)OOC5)cc1.
What is the InChIKey of (17-methoxy-5,6-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 4-methoxybenzoate?
The InChIKey is BWJIRMISNNKKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO6/c1-30-20-6-3-16(4-7-20)27(29)33-26-22-14-28-10-9-18-11-19-15-32-34-25(19)13-21(18)23(28)12-17(22)5-8-24(26)31-2/h3-8,11,13,23H,9-10,12,14-15H2,1-2H3.
What are the key properties of (17-methoxy-5,6-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 4-methoxybenzoate?
(17-methoxy-5,6-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 4-methoxybenzoate has a molecular weight of 459.50 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (17-methoxy-5,6-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 4-methoxybenzoate is sourced from PubChem (CID 89454353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).