16,17-dimethoxy-21-(oxolan-2-ylmethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one

C24H22N2O6 — CID 46897573

IUPAC16,17-dimethoxy-21-(oxolan-2-ylmethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one
SMILESCOc1cc2c(=O)n(CC3CCCO3)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C24H22N2O6/c1-28-19-6-14-15(7-20(19)29-2)24(27)26(11-13-4-3-5-30-13)23-16-8-21-22(32-12-31-21)9-18(16)25-10-17(14)23/h6-10,13H,3-5,11-12H2,1-2H3
InChIKeyUUPONPHKPNAFQP-UHFFFAOYSA-N
MW434.45 g/mol
LogP3.63
Rot. Bonds4

About 16,17-dimethoxy-21-(oxolan-2-ylmethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one

16,17-dimethoxy-21-(oxolan-2-ylmethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one (PubChem CID 46897573) has the molecular formula C24H22N2O6 and a molecular weight of 434.45 g/mol. Its IUPAC name is 16,17-dimethoxy-21-(oxolan-2-ylmethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one.

Molecular Properties

Compound Name16,17-dimethoxy-21-(oxolan-2-ylmethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one
PubChem CID46897573
Molecular FormulaC24H22N2O6
Molecular Weight434.45 g/mol
Exact Mass434.15
IUPAC Name16,17-dimethoxy-21-(oxolan-2-ylmethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one
SMILESCOc1cc2c(=O)n(CC3CCCO3)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C24H22N2O6/c1-28-19-6-14-15(7-20(19)29-2)24(27)26(11-13-4-3-5-30-13)23-16-8-21-22(32-12-31-21)9-18(16)25-10-17(14)23/h6-10,13H,3-5,11-12H2,1-2H3
InChIKeyUUPONPHKPNAFQP-UHFFFAOYSA-N
XLogP3.63
TPSA81.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 16,17-dimethoxy-21-(oxolan-2-ylmethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16,17-dimethoxy-21-(oxolan-2-ylmethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one?
The IUPAC name of 16,17-dimethoxy-21-(oxolan-2-ylmethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one (CID 46897573) is 16,17-dimethoxy-21-(oxolan-2-ylmethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one.
What is the SMILES notation for 16,17-dimethoxy-21-(oxolan-2-ylmethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one?
The canonical SMILES for 16,17-dimethoxy-21-(oxolan-2-ylmethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one is COc1cc2c(=O)n(CC3CCCO3)c3c4cc5c(cc4ncc3c2cc1OC)OCO5.
What is the InChIKey of 16,17-dimethoxy-21-(oxolan-2-ylmethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one?
The InChIKey is UUPONPHKPNAFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O6/c1-28-19-6-14-15(7-20(19)29-2)24(27)26(11-13-4-3-5-30-13)23-16-8-21-22(32-12-31-21)9-18(16)25-10-17(14)23/h6-10,13H,3-5,11-12H2,1-2H3.
What are the key properties of 16,17-dimethoxy-21-(oxolan-2-ylmethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one?
16,17-dimethoxy-21-(oxolan-2-ylmethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one has a molecular weight of 434.45 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-dimethoxy-21-(oxolan-2-ylmethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one is sourced from PubChem (CID 46897573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).