5-methyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene

C22H17N — CID 167296583

IUPAC5-methyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
SMILESCc1cc2c3c(c1)Cc1cccc4c1N3c1c(cccc1C2)C4
InChIInChI=1S/C22H17N/c1-13-8-18-11-16-6-2-4-14-10-15-5-3-7-17-12-19(9-13)22(18)23(20(14)16)21(15)17/h2-9H,10-12H2,1H3
InChIKeyQXYVNGWTEUUUHL-UHFFFAOYSA-N
MW295.38 g/mol
LogP5.18
Rot. Bonds

About 5-methyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene

5-methyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene (PubChem CID 167296583) has the molecular formula C22H17N and a molecular weight of 295.38 g/mol. Its IUPAC name is 5-methyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

Compound Name5-methyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
PubChem CID167296583
Molecular FormulaC22H17N
Molecular Weight295.38 g/mol
Exact Mass295.14
IUPAC Name5-methyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
SMILESCc1cc2c3c(c1)Cc1cccc4c1N3c1c(cccc1C2)C4
InChIInChI=1S/C22H17N/c1-13-8-18-11-16-6-2-4-14-10-15-5-3-7-17-12-19(9-13)22(18)23(20(14)16)21(15)17/h2-9H,10-12H2,1H3
InChIKeyQXYVNGWTEUUUHL-UHFFFAOYSA-N
XLogP5.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.38
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?
The IUPAC name of 5-methyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene (CID 167296583) is 5-methyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene.
What is the SMILES notation for 5-methyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?
The canonical SMILES for 5-methyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene is Cc1cc2c3c(c1)Cc1cccc4c1N3c1c(cccc1C2)C4.
What is the InChIKey of 5-methyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?
The InChIKey is QXYVNGWTEUUUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N/c1-13-8-18-11-16-6-2-4-14-10-15-5-3-7-17-12-19(9-13)22(18)23(20(14)16)21(15)17/h2-9H,10-12H2,1H3.
What are the key properties of 5-methyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?
5-methyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 295.38 g/mol, XLogP of 5.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 167296583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).