21-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16-nonaene

C21H17N — CID 167073252

IUPAC21-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16-nonaene
SMILESCn1c2c(c3c4ccccc4c4ccccc4c31)C=CCC2
InChIInChI=1S/C21H17N/c1-22-19-13-7-6-12-18(19)20-16-10-4-2-8-14(16)15-9-3-5-11-17(15)21(20)22/h2-6,8-12H,7,13H2,1H3
InChIKeyPAMNWVFHDKIBDP-UHFFFAOYSA-N
MW283.37 g/mol
LogP5.44
Rot. Bonds

About 21-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16-nonaene

21-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16-nonaene (PubChem CID 167073252) has the molecular formula C21H17N and a molecular weight of 283.37 g/mol. Its IUPAC name is 21-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16-nonaene.

Molecular Properties

Compound Name21-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16-nonaene
PubChem CID167073252
Molecular FormulaC21H17N
Molecular Weight283.37 g/mol
Exact Mass283.14
IUPAC Name21-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16-nonaene
SMILESCn1c2c(c3c4ccccc4c4ccccc4c31)C=CCC2
InChIInChI=1S/C21H17N/c1-22-19-13-7-6-12-18(19)20-16-10-4-2-8-14(16)15-9-3-5-11-17(15)21(20)22/h2-6,8-12H,7,13H2,1H3
InChIKeyPAMNWVFHDKIBDP-UHFFFAOYSA-N
XLogP5.44
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.37
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 21-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16-nonaene?
The IUPAC name of 21-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16-nonaene (CID 167073252) is 21-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16-nonaene.
What is the SMILES notation for 21-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16-nonaene?
The canonical SMILES for 21-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16-nonaene is Cn1c2c(c3c4ccccc4c4ccccc4c31)C=CCC2.
What is the InChIKey of 21-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16-nonaene?
The InChIKey is PAMNWVFHDKIBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N/c1-22-19-13-7-6-12-18(19)20-16-10-4-2-8-14(16)15-9-3-5-11-17(15)21(20)22/h2-6,8-12H,7,13H2,1H3.
What are the key properties of 21-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16-nonaene?
21-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16-nonaene has a molecular weight of 283.37 g/mol, XLogP of 5.44, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 21-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16-nonaene is sourced from PubChem (CID 167073252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).