N-[(5,6-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)methyl]formamide

C19H21NO3 — CID 13472768

IUPACN-[(5,6-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)methyl]formamide
SMILESCOc1cc2c(cc1OC)C(CNC=O)c1ccccc1CC2
InChIInChI=1S/C19H21NO3/c1-22-18-9-14-8-7-13-5-3-4-6-15(13)17(11-20-12-21)16(14)10-19(18)23-2/h3-6,9-10,12,17H,7-8,11H2,1-2H3,(H,20,21)
InChIKeyRKUWTZRXOQDBGI-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.68
Rot. Bonds5

About N-[(5,6-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)methyl]formamide

N-[(5,6-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)methyl]formamide (PubChem CID 13472768) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is N-[(5,6-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)methyl]formamide.

Molecular Properties

Compound NameN-[(5,6-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)methyl]formamide
PubChem CID13472768
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC NameN-[(5,6-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)methyl]formamide
SMILESCOc1cc2c(cc1OC)C(CNC=O)c1ccccc1CC2
InChIInChI=1S/C19H21NO3/c1-22-18-9-14-8-7-13-5-3-4-6-15(13)17(11-20-12-21)16(14)10-19(18)23-2/h3-6,9-10,12,17H,7-8,11H2,1-2H3,(H,20,21)
InChIKeyRKUWTZRXOQDBGI-UHFFFAOYSA-N
XLogP2.68
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5,6-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)methyl]formamide?
The IUPAC name of N-[(5,6-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)methyl]formamide (CID 13472768) is N-[(5,6-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)methyl]formamide.
What is the SMILES notation for N-[(5,6-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)methyl]formamide?
The canonical SMILES for N-[(5,6-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)methyl]formamide is COc1cc2c(cc1OC)C(CNC=O)c1ccccc1CC2.
What is the InChIKey of N-[(5,6-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)methyl]formamide?
The InChIKey is RKUWTZRXOQDBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-22-18-9-14-8-7-13-5-3-4-6-15(13)17(11-20-12-21)16(14)10-19(18)23-2/h3-6,9-10,12,17H,7-8,11H2,1-2H3,(H,20,21).
What are the key properties of N-[(5,6-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)methyl]formamide?
N-[(5,6-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)methyl]formamide has a molecular weight of 311.38 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5,6-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)methyl]formamide is sourced from PubChem (CID 13472768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).