21,22-dimethoxy-17-methyl-12,19-dioxa-5,16-diazaheptacyclo[14.7.1.12,5.02,15.09,13.020,24.09,25]pentacosa-1(23),7,20(24),21-tetraen-11-one

C24H28N2O5 — CID 550060

IUPAC21,22-dimethoxy-17-methyl-12,19-dioxa-5,16-diazaheptacyclo[14.7.1.12,5.02,15.09,13.020,24.09,25]pentacosa-1(23),7,20(24),21-tetraen-11-one
SMILESCOc1cc2c3c(c1OC)OCC(C)N3C1CC3OC(=O)CC34C=CCN3CCC21C34
InChIInChI=1S/C24H28N2O5/c1-13-12-30-21-19-14(9-15(28-2)20(21)29-3)24-6-8-25-7-4-5-23(22(24)25)11-18(27)31-17(23)10-16(24)26(13)19/h4-5,9,13,16-17,22H,6-8,10-12H2,1-3H3
InChIKeyDTJNFCUPFGKVAV-UHFFFAOYSA-N
MW424.50 g/mol
LogP2.26
Rot. Bonds2

About 21,22-dimethoxy-17-methyl-12,19-dioxa-5,16-diazaheptacyclo[14.7.1.12,5.02,15.09,13.020,24.09,25]pentacosa-1(23),7,20(24),21-tetraen-11-one

21,22-dimethoxy-17-methyl-12,19-dioxa-5,16-diazaheptacyclo[14.7.1.12,5.02,15.09,13.020,24.09,25]pentacosa-1(23),7,20(24),21-tetraen-11-one (PubChem CID 550060) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is 21,22-dimethoxy-17-methyl-12,19-dioxa-5,16-diazaheptacyclo[14.7.1.12,5.02,15.09,13.020,24.09,25]pentacosa-1(23),7,20(24),21-tetraen-11-one.

Molecular Properties

Compound Name21,22-dimethoxy-17-methyl-12,19-dioxa-5,16-diazaheptacyclo[14.7.1.12,5.02,15.09,13.020,24.09,25]pentacosa-1(23),7,20(24),21-tetraen-11-one
PubChem CID550060
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name21,22-dimethoxy-17-methyl-12,19-dioxa-5,16-diazaheptacyclo[14.7.1.12,5.02,15.09,13.020,24.09,25]pentacosa-1(23),7,20(24),21-tetraen-11-one
SMILESCOc1cc2c3c(c1OC)OCC(C)N3C1CC3OC(=O)CC34C=CCN3CCC21C34
InChIInChI=1S/C24H28N2O5/c1-13-12-30-21-19-14(9-15(28-2)20(21)29-3)24-6-8-25-7-4-5-23(22(24)25)11-18(27)31-17(23)10-16(24)26(13)19/h4-5,9,13,16-17,22H,6-8,10-12H2,1-3H3
InChIKeyDTJNFCUPFGKVAV-UHFFFAOYSA-N
XLogP2.26
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 21,22-dimethoxy-17-methyl-12,19-dioxa-5,16-diazaheptacyclo[14.7.1.12,5.02,15.09,13.020,24.09,25]pentacosa-1(23),7,20(24),21-tetraen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21,22-dimethoxy-17-methyl-12,19-dioxa-5,16-diazaheptacyclo[14.7.1.12,5.02,15.09,13.020,24.09,25]pentacosa-1(23),7,20(24),21-tetraen-11-one?
The IUPAC name of 21,22-dimethoxy-17-methyl-12,19-dioxa-5,16-diazaheptacyclo[14.7.1.12,5.02,15.09,13.020,24.09,25]pentacosa-1(23),7,20(24),21-tetraen-11-one (CID 550060) is 21,22-dimethoxy-17-methyl-12,19-dioxa-5,16-diazaheptacyclo[14.7.1.12,5.02,15.09,13.020,24.09,25]pentacosa-1(23),7,20(24),21-tetraen-11-one.
What is the SMILES notation for 21,22-dimethoxy-17-methyl-12,19-dioxa-5,16-diazaheptacyclo[14.7.1.12,5.02,15.09,13.020,24.09,25]pentacosa-1(23),7,20(24),21-tetraen-11-one?
The canonical SMILES for 21,22-dimethoxy-17-methyl-12,19-dioxa-5,16-diazaheptacyclo[14.7.1.12,5.02,15.09,13.020,24.09,25]pentacosa-1(23),7,20(24),21-tetraen-11-one is COc1cc2c3c(c1OC)OCC(C)N3C1CC3OC(=O)CC34C=CCN3CCC21C34.
What is the InChIKey of 21,22-dimethoxy-17-methyl-12,19-dioxa-5,16-diazaheptacyclo[14.7.1.12,5.02,15.09,13.020,24.09,25]pentacosa-1(23),7,20(24),21-tetraen-11-one?
The InChIKey is DTJNFCUPFGKVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-13-12-30-21-19-14(9-15(28-2)20(21)29-3)24-6-8-25-7-4-5-23(22(24)25)11-18(27)31-17(23)10-16(24)26(13)19/h4-5,9,13,16-17,22H,6-8,10-12H2,1-3H3.
What are the key properties of 21,22-dimethoxy-17-methyl-12,19-dioxa-5,16-diazaheptacyclo[14.7.1.12,5.02,15.09,13.020,24.09,25]pentacosa-1(23),7,20(24),21-tetraen-11-one?
21,22-dimethoxy-17-methyl-12,19-dioxa-5,16-diazaheptacyclo[14.7.1.12,5.02,15.09,13.020,24.09,25]pentacosa-1(23),7,20(24),21-tetraen-11-one has a molecular weight of 424.50 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 21,22-dimethoxy-17-methyl-12,19-dioxa-5,16-diazaheptacyclo[14.7.1.12,5.02,15.09,13.020,24.09,25]pentacosa-1(23),7,20(24),21-tetraen-11-one is sourced from PubChem (CID 550060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).