11,13-dimethoxy-7,7-dimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3,5,9,11,13,15,17,19,21-decaene

C24H21NO3 — CID 11660719

IUPAC11,13-dimethoxy-7,7-dimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3,5,9,11,13,15,17,19,21-decaene
SMILESCOc1cc2c(c3nc4ccc5ccccc5c4c(OC)c13)C=CC(C)(C)O2
InChIInChI=1S/C24H21NO3/c1-24(2)12-11-16-18(28-24)13-19(26-3)21-22(16)25-17-10-9-14-7-5-6-8-15(14)20(17)23(21)27-4/h5-13H,1-4H3
InChIKeyUSHUVZJRNFSMPQ-UHFFFAOYSA-N
MW371.44 g/mol
LogP5.74
Rot. Bonds2

About 11,13-dimethoxy-7,7-dimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3,5,9,11,13,15,17,19,21-decaene

11,13-dimethoxy-7,7-dimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3,5,9,11,13,15,17,19,21-decaene (PubChem CID 11660719) has the molecular formula C24H21NO3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 11,13-dimethoxy-7,7-dimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3,5,9,11,13,15,17,19,21-decaene.

Molecular Properties

Compound Name11,13-dimethoxy-7,7-dimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3,5,9,11,13,15,17,19,21-decaene
PubChem CID11660719
Molecular FormulaC24H21NO3
Molecular Weight371.44 g/mol
Exact Mass371.15
IUPAC Name11,13-dimethoxy-7,7-dimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3,5,9,11,13,15,17,19,21-decaene
SMILESCOc1cc2c(c3nc4ccc5ccccc5c4c(OC)c13)C=CC(C)(C)O2
InChIInChI=1S/C24H21NO3/c1-24(2)12-11-16-18(28-24)13-19(26-3)21-22(16)25-17-10-9-14-7-5-6-8-15(14)20(17)23(21)27-4/h5-13H,1-4H3
InChIKeyUSHUVZJRNFSMPQ-UHFFFAOYSA-N
XLogP5.74
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.44
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 11,13-dimethoxy-7,7-dimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3,5,9,11,13,15,17,19,21-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,13-dimethoxy-7,7-dimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3,5,9,11,13,15,17,19,21-decaene?
The IUPAC name of 11,13-dimethoxy-7,7-dimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3,5,9,11,13,15,17,19,21-decaene (CID 11660719) is 11,13-dimethoxy-7,7-dimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3,5,9,11,13,15,17,19,21-decaene.
What is the SMILES notation for 11,13-dimethoxy-7,7-dimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3,5,9,11,13,15,17,19,21-decaene?
The canonical SMILES for 11,13-dimethoxy-7,7-dimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3,5,9,11,13,15,17,19,21-decaene is COc1cc2c(c3nc4ccc5ccccc5c4c(OC)c13)C=CC(C)(C)O2.
What is the InChIKey of 11,13-dimethoxy-7,7-dimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3,5,9,11,13,15,17,19,21-decaene?
The InChIKey is USHUVZJRNFSMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3/c1-24(2)12-11-16-18(28-24)13-19(26-3)21-22(16)25-17-10-9-14-7-5-6-8-15(14)20(17)23(21)27-4/h5-13H,1-4H3.
What are the key properties of 11,13-dimethoxy-7,7-dimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3,5,9,11,13,15,17,19,21-decaene?
11,13-dimethoxy-7,7-dimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3,5,9,11,13,15,17,19,21-decaene has a molecular weight of 371.44 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,13-dimethoxy-7,7-dimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3,5,9,11,13,15,17,19,21-decaene is sourced from PubChem (CID 11660719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).