3-(3,5-dimethoxy-11-oxo-4-phenylmethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-10-yl)propanal

C27H23NO5 — CID 101210120

IUPAC3-(3,5-dimethoxy-11-oxo-4-phenylmethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-10-yl)propanal
SMILESCOc1cc2cc3c4c(cccc4c2c(OC)c1OCc1ccccc1)C(=O)N3CCC=O
InChIInChI=1S/C27H23NO5/c1-31-22-15-18-14-21-24-19(10-6-11-20(24)27(30)28(21)12-7-13-29)23(18)26(32-2)25(22)33-16-17-8-4-3-5-9-17/h3-6,8-11,13-15H,7,12,16H2,1-2H3
InChIKeyFKQOESAJDNPHHO-UHFFFAOYSA-N
MW441.48 g/mol
LogP5.14
Rot. Bonds8

About 3-(3,5-dimethoxy-11-oxo-4-phenylmethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-10-yl)propanal

3-(3,5-dimethoxy-11-oxo-4-phenylmethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-10-yl)propanal (PubChem CID 101210120) has the molecular formula C27H23NO5 and a molecular weight of 441.48 g/mol. Its IUPAC name is 3-(3,5-dimethoxy-11-oxo-4-phenylmethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-10-yl)propanal.

Molecular Properties

Compound Name3-(3,5-dimethoxy-11-oxo-4-phenylmethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-10-yl)propanal
PubChem CID101210120
Molecular FormulaC27H23NO5
Molecular Weight441.48 g/mol
Exact Mass441.16
IUPAC Name3-(3,5-dimethoxy-11-oxo-4-phenylmethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-10-yl)propanal
SMILESCOc1cc2cc3c4c(cccc4c2c(OC)c1OCc1ccccc1)C(=O)N3CCC=O
InChIInChI=1S/C27H23NO5/c1-31-22-15-18-14-21-24-19(10-6-11-20(24)27(30)28(21)12-7-13-29)23(18)26(32-2)25(22)33-16-17-8-4-3-5-9-17/h3-6,8-11,13-15H,7,12,16H2,1-2H3
InChIKeyFKQOESAJDNPHHO-UHFFFAOYSA-N
XLogP5.14
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.48
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3,5-dimethoxy-11-oxo-4-phenylmethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-10-yl)propanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxy-11-oxo-4-phenylmethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-10-yl)propanal?
The IUPAC name of 3-(3,5-dimethoxy-11-oxo-4-phenylmethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-10-yl)propanal (CID 101210120) is 3-(3,5-dimethoxy-11-oxo-4-phenylmethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-10-yl)propanal.
What is the SMILES notation for 3-(3,5-dimethoxy-11-oxo-4-phenylmethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-10-yl)propanal?
The canonical SMILES for 3-(3,5-dimethoxy-11-oxo-4-phenylmethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-10-yl)propanal is COc1cc2cc3c4c(cccc4c2c(OC)c1OCc1ccccc1)C(=O)N3CCC=O.
What is the InChIKey of 3-(3,5-dimethoxy-11-oxo-4-phenylmethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-10-yl)propanal?
The InChIKey is FKQOESAJDNPHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO5/c1-31-22-15-18-14-21-24-19(10-6-11-20(24)27(30)28(21)12-7-13-29)23(18)26(32-2)25(22)33-16-17-8-4-3-5-9-17/h3-6,8-11,13-15H,7,12,16H2,1-2H3.
What are the key properties of 3-(3,5-dimethoxy-11-oxo-4-phenylmethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-10-yl)propanal?
3-(3,5-dimethoxy-11-oxo-4-phenylmethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-10-yl)propanal has a molecular weight of 441.48 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxy-11-oxo-4-phenylmethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-10-yl)propanal is sourced from PubChem (CID 101210120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).