4-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(22),2,4,6,8,20-hexaene

C21H23N — CID 156692474

IUPAC4-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(22),2,4,6,8,20-hexaene
SMILESC1=C2CCCCC2C2CCC3CC=c4cccnc4=C3C2=C1
InChIInChI=1S/C21H23N/c1-2-6-17-14(4-1)9-12-19-18(17)11-10-15-7-8-16-5-3-13-22-21(16)20(15)19/h3,5,8-9,12-13,15,17-18H,1-2,4,6-7,10-11H2
InChIKeyXBXGGQQRDQZJAU-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.50
Rot. Bonds

About 4-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(22),2,4,6,8,20-hexaene

4-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(22),2,4,6,8,20-hexaene (PubChem CID 156692474) has the molecular formula C21H23N and a molecular weight of 289.42 g/mol. Its IUPAC name is 4-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(22),2,4,6,8,20-hexaene.

Molecular Properties

Compound Name4-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(22),2,4,6,8,20-hexaene
PubChem CID156692474
Molecular FormulaC21H23N
Molecular Weight289.42 g/mol
Exact Mass289.18
IUPAC Name4-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(22),2,4,6,8,20-hexaene
SMILESC1=C2CCCCC2C2CCC3CC=c4cccnc4=C3C2=C1
InChIInChI=1S/C21H23N/c1-2-6-17-14(4-1)9-12-19-18(17)11-10-15-7-8-16-5-3-13-22-21(16)20(15)19/h3,5,8-9,12-13,15,17-18H,1-2,4,6-7,10-11H2
InChIKeyXBXGGQQRDQZJAU-UHFFFAOYSA-N
XLogP3.50
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(22),2,4,6,8,20-hexaene with MolForge

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Related Compounds

3-Azaheptacyclo[14.6.2.26,9.02,11.05,10.013,23.020,24]hexacosa-1,3,5(10),11,13,15,17,19,21-nonaene
CID 123146491
1-Cyclohexa-1,3-dien-1-yl-1,4,4a,6a,10a,12a-hexahydronaphtho[2,1-f]isoquinoline
CID 123636128
1-[6-Ethyl-4-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-4,4a,6a,10a-tetrahydronaphtho[2,1-f]isoquinoline
CID 123796131
4-[4-(1-adamantyl)butyl]-6H-quinoline
CID 132063342
5-(5-methylheptan-3-yl)-8-[(E)-prop-1-enyl]-6,7-dihydroquinoline
CID 155183486

Frequently Asked Questions

What is the IUPAC name of 4-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(22),2,4,6,8,20-hexaene?
The IUPAC name of 4-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(22),2,4,6,8,20-hexaene (CID 156692474) is 4-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(22),2,4,6,8,20-hexaene.
What is the SMILES notation for 4-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(22),2,4,6,8,20-hexaene?
The canonical SMILES for 4-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(22),2,4,6,8,20-hexaene is C1=C2CCCCC2C2CCC3CC=c4cccnc4=C3C2=C1.
What is the InChIKey of 4-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(22),2,4,6,8,20-hexaene?
The InChIKey is XBXGGQQRDQZJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N/c1-2-6-17-14(4-1)9-12-19-18(17)11-10-15-7-8-16-5-3-13-22-21(16)20(15)19/h3,5,8-9,12-13,15,17-18H,1-2,4,6-7,10-11H2.
What are the key properties of 4-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(22),2,4,6,8,20-hexaene?
4-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(22),2,4,6,8,20-hexaene has a molecular weight of 289.42 g/mol, XLogP of 3.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(22),2,4,6,8,20-hexaene is sourced from PubChem (CID 156692474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).