16,17-dimethoxy-21-[2-(propan-2-ylamino)ethyl]-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

C24H25N3O5 — CID 11351043

IUPAC16,17-dimethoxy-21-[2-(propan-2-ylamino)ethyl]-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(CCNC(C)C)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C24H25N3O5/c1-13(2)25-5-6-27-23-16-9-21-22(32-12-31-21)10-18(16)26-11-17(23)14-7-19(29-3)20(30-4)8-15(14)24(27)28/h7-11,13,25H,5-6,12H2,1-4H3
InChIKeyYUJFXDQDMGPPLM-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.45
Rot. Bonds6

About 16,17-dimethoxy-21-[2-(propan-2-ylamino)ethyl]-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-[2-(propan-2-ylamino)ethyl]-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 11351043) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is 16,17-dimethoxy-21-[2-(propan-2-ylamino)ethyl]-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-[2-(propan-2-ylamino)ethyl]-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 CID11351043
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Name16,17-dimethoxy-21-[2-(propan-2-ylamino)ethyl]-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(CCNC(C)C)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C24H25N3O5/c1-13(2)25-5-6-27-23-16-9-21-22(32-12-31-21)10-18(16)26-11-17(23)14-7-19(29-3)20(30-4)8-15(14)24(27)28/h7-11,13,25H,5-6,12H2,1-4H3
InChIKeyYUJFXDQDMGPPLM-UHFFFAOYSA-N
XLogP3.45
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 16,17-dimethoxy-21-[2-(propan-2-ylamino)ethyl]-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-[2-(propan-2-ylamino)ethyl]-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-[2-(propan-2-ylamino)ethyl]-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 11351043) is 16,17-dimethoxy-21-[2-(propan-2-ylamino)ethyl]-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-[2-(propan-2-ylamino)ethyl]-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-[2-(propan-2-ylamino)ethyl]-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(CCNC(C)C)c3c4cc5c(cc4ncc3c2cc1OC)OCO5.
What is the InChIKey of 16,17-dimethoxy-21-[2-(propan-2-ylamino)ethyl]-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 YUJFXDQDMGPPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-13(2)25-5-6-27-23-16-9-21-22(32-12-31-21)10-18(16)26-11-17(23)14-7-19(29-3)20(30-4)8-15(14)24(27)28/h7-11,13,25H,5-6,12H2,1-4H3.
What are the key properties of 16,17-dimethoxy-21-[2-(propan-2-ylamino)ethyl]-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-[2-(propan-2-ylamino)ethyl]-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 435.48 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-dimethoxy-21-[2-(propan-2-ylamino)ethyl]-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 11351043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).