methyl 19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-1,3,5,7,10,12,14,16,18,20,22-undecaene-8-carboxylate

C24H17NO2 — CID 87134208

IUPACmethyl 19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-1,3,5,7,10,12,14,16,18,20,22-undecaene-8-carboxylate
SMILESCOC(=O)C1=CC=c2ccc3c(ccc4c5c(ccc43)=CN=CC=C5)c2C1
InChIInChI=1S/C24H17NO2/c1-27-24(26)16-5-4-15-6-8-21-20-9-7-17-14-25-12-2-3-18(17)19(20)10-11-22(21)23(15)13-16/h2-12,14H,13H2,1H3
InChIKeyWSZFVKWTVGJCKR-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.26
Rot. Bonds1

About methyl 19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-1,3,5,7,10,12,14,16,18,20,22-undecaene-8-carboxylate

methyl 19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-1,3,5,7,10,12,14,16,18,20,22-undecaene-8-carboxylate (PubChem CID 87134208) has the molecular formula C24H17NO2 and a molecular weight of 351.41 g/mol. Its IUPAC name is methyl 19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-1,3,5,7,10,12,14,16,18,20,22-undecaene-8-carboxylate.

Molecular Properties

Compound Namemethyl 19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-1,3,5,7,10,12,14,16,18,20,22-undecaene-8-carboxylate
PubChem CID87134208
Molecular FormulaC24H17NO2
Molecular Weight351.41 g/mol
Exact Mass351.13
IUPAC Namemethyl 19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-1,3,5,7,10,12,14,16,18,20,22-undecaene-8-carboxylate
SMILESCOC(=O)C1=CC=c2ccc3c(ccc4c5c(ccc43)=CN=CC=C5)c2C1
InChIInChI=1S/C24H17NO2/c1-27-24(26)16-5-4-15-6-8-21-20-9-7-17-14-25-12-2-3-18(17)19(20)10-11-22(21)23(15)13-16/h2-12,14H,13H2,1H3
InChIKeyWSZFVKWTVGJCKR-UHFFFAOYSA-N
XLogP3.26
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-1,3,5,7,10,12,14,16,18,20,22-undecaene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-1,3,5,7,10,12,14,16,18,20,22-undecaene-8-carboxylate?
The IUPAC name of methyl 19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-1,3,5,7,10,12,14,16,18,20,22-undecaene-8-carboxylate (CID 87134208) is methyl 19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-1,3,5,7,10,12,14,16,18,20,22-undecaene-8-carboxylate.
What is the SMILES notation for methyl 19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-1,3,5,7,10,12,14,16,18,20,22-undecaene-8-carboxylate?
The canonical SMILES for methyl 19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-1,3,5,7,10,12,14,16,18,20,22-undecaene-8-carboxylate is COC(=O)C1=CC=c2ccc3c(ccc4c5c(ccc43)=CN=CC=C5)c2C1.
What is the InChIKey of methyl 19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-1,3,5,7,10,12,14,16,18,20,22-undecaene-8-carboxylate?
The InChIKey is WSZFVKWTVGJCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO2/c1-27-24(26)16-5-4-15-6-8-21-20-9-7-17-14-25-12-2-3-18(17)19(20)10-11-22(21)23(15)13-16/h2-12,14H,13H2,1H3.
What are the key properties of methyl 19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-1,3,5,7,10,12,14,16,18,20,22-undecaene-8-carboxylate?
methyl 19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-1,3,5,7,10,12,14,16,18,20,22-undecaene-8-carboxylate has a molecular weight of 351.41 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-1,3,5,7,10,12,14,16,18,20,22-undecaene-8-carboxylate is sourced from PubChem (CID 87134208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).