1-methyl-20-azapentacyclo[11.6.1.02,11.05,10.014,19]icosa-2(11),3,6,9,13(20),16,18-heptaene

C20H19N — CID 57037582

IUPAC1-methyl-20-azapentacyclo[11.6.1.02,11.05,10.014,19]icosa-2(11),3,6,9,13(20),16,18-heptaene
SMILESCC12N=C(CC3=C1C=CC1C=CCC=C31)C1CC=CC=C12
InChIInChI=1S/C20H19N/c1-20-17-9-5-4-8-15(17)19(21-20)12-16-14-7-3-2-6-13(14)10-11-18(16)20/h2,4-7,9-11,13,15H,3,8,12H2,1H3
InChIKeyWWOVLVMRULROSY-UHFFFAOYSA-N
MW273.38 g/mol
LogP4.47
Rot. Bonds

About 1-methyl-20-azapentacyclo[11.6.1.02,11.05,10.014,19]icosa-2(11),3,6,9,13(20),16,18-heptaene

1-methyl-20-azapentacyclo[11.6.1.02,11.05,10.014,19]icosa-2(11),3,6,9,13(20),16,18-heptaene (PubChem CID 57037582) has the molecular formula C20H19N and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-methyl-20-azapentacyclo[11.6.1.02,11.05,10.014,19]icosa-2(11),3,6,9,13(20),16,18-heptaene.

Molecular Properties

Compound Name1-methyl-20-azapentacyclo[11.6.1.02,11.05,10.014,19]icosa-2(11),3,6,9,13(20),16,18-heptaene
PubChem CID57037582
Molecular FormulaC20H19N
Molecular Weight273.38 g/mol
Exact Mass273.15
IUPAC Name1-methyl-20-azapentacyclo[11.6.1.02,11.05,10.014,19]icosa-2(11),3,6,9,13(20),16,18-heptaene
SMILESCC12N=C(CC3=C1C=CC1C=CCC=C31)C1CC=CC=C12
InChIInChI=1S/C20H19N/c1-20-17-9-5-4-8-15(17)19(21-20)12-16-14-7-3-2-6-13(14)10-11-18(16)20/h2,4-7,9-11,13,15H,3,8,12H2,1H3
InChIKeyWWOVLVMRULROSY-UHFFFAOYSA-N
XLogP4.47
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-20-azapentacyclo[11.6.1.02,11.05,10.014,19]icosa-2(11),3,6,9,13(20),16,18-heptaene?
The IUPAC name of 1-methyl-20-azapentacyclo[11.6.1.02,11.05,10.014,19]icosa-2(11),3,6,9,13(20),16,18-heptaene (CID 57037582) is 1-methyl-20-azapentacyclo[11.6.1.02,11.05,10.014,19]icosa-2(11),3,6,9,13(20),16,18-heptaene.
What is the SMILES notation for 1-methyl-20-azapentacyclo[11.6.1.02,11.05,10.014,19]icosa-2(11),3,6,9,13(20),16,18-heptaene?
The canonical SMILES for 1-methyl-20-azapentacyclo[11.6.1.02,11.05,10.014,19]icosa-2(11),3,6,9,13(20),16,18-heptaene is CC12N=C(CC3=C1C=CC1C=CCC=C31)C1CC=CC=C12.
What is the InChIKey of 1-methyl-20-azapentacyclo[11.6.1.02,11.05,10.014,19]icosa-2(11),3,6,9,13(20),16,18-heptaene?
The InChIKey is WWOVLVMRULROSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N/c1-20-17-9-5-4-8-15(17)19(21-20)12-16-14-7-3-2-6-13(14)10-11-18(16)20/h2,4-7,9-11,13,15H,3,8,12H2,1H3.
What are the key properties of 1-methyl-20-azapentacyclo[11.6.1.02,11.05,10.014,19]icosa-2(11),3,6,9,13(20),16,18-heptaene?
1-methyl-20-azapentacyclo[11.6.1.02,11.05,10.014,19]icosa-2(11),3,6,9,13(20),16,18-heptaene has a molecular weight of 273.38 g/mol, XLogP of 4.47, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-20-azapentacyclo[11.6.1.02,11.05,10.014,19]icosa-2(11),3,6,9,13(20),16,18-heptaene is sourced from PubChem (CID 57037582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).