21-azapentacyclo[12.8.1.02,7.010,23.015,21]tricosa-2,4,6,8,17,19-hexaene

C22H25N — CID 70108936

IUPAC21-azapentacyclo[12.8.1.02,7.010,23.015,21]tricosa-2,4,6,8,17,19-hexaene
SMILESC1=CCC2C3CCCC4C=Cc5ccccc5C(CN2C=C1)C43
InChIInChI=1S/C22H25N/c1-2-11-21-19-10-6-8-17-13-12-16-7-3-4-9-18(16)20(22(17)19)15-23(21)14-5-1/h1-5,7,9,12-14,17,19-22H,6,8,10-11,15H2
InChIKeyRBLFOEKURLDOGC-UHFFFAOYSA-N
MW303.45 g/mol
LogP4.99
Rot. Bonds

About 21-azapentacyclo[12.8.1.02,7.010,23.015,21]tricosa-2,4,6,8,17,19-hexaene

21-azapentacyclo[12.8.1.02,7.010,23.015,21]tricosa-2,4,6,8,17,19-hexaene (PubChem CID 70108936) has the molecular formula C22H25N and a molecular weight of 303.45 g/mol. Its IUPAC name is 21-azapentacyclo[12.8.1.02,7.010,23.015,21]tricosa-2,4,6,8,17,19-hexaene.

Molecular Properties

Compound Name21-azapentacyclo[12.8.1.02,7.010,23.015,21]tricosa-2,4,6,8,17,19-hexaene
PubChem CID70108936
Molecular FormulaC22H25N
Molecular Weight303.45 g/mol
Exact Mass303.20
IUPAC Name21-azapentacyclo[12.8.1.02,7.010,23.015,21]tricosa-2,4,6,8,17,19-hexaene
SMILESC1=CCC2C3CCCC4C=Cc5ccccc5C(CN2C=C1)C43
InChIInChI=1S/C22H25N/c1-2-11-21-19-10-6-8-17-13-12-16-7-3-4-9-18(16)20(22(17)19)15-23(21)14-5-1/h1-5,7,9,12-14,17,19-22H,6,8,10-11,15H2
InChIKeyRBLFOEKURLDOGC-UHFFFAOYSA-N
XLogP4.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 21-azapentacyclo[12.8.1.02,7.010,23.015,21]tricosa-2,4,6,8,17,19-hexaene with MolForge

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Related Compounds

1-Benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline
CID 440630
2-Methyl-4-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 4141883
Benzo(f)quinoline, 1,2,3,4,4a,5,6,10b-octahydro-4-methyl-, trans-
CID 121360
Isoquinoline, 1,2,3,4-tetrahydro-2,3-dimethyl-8-phenyl-, hydrobromide
CID 3052880
(4aR,10bR)-3-cyclohexyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride
CID 45260529
(4aR,10bR)-3-(2-phenylethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride
CID 45264284
1-[3-(1,2,3,4-Tetrahydro-naphthalen-1-yl)-propyl]-piperidine
CID 10563122
1-[4-(1,2,3,4-Tetrahydro-naphthalen-1-yl)-butyl]-piperidine
CID 10707276
1-[4-(3,4-Dihydro-naphthalen-1-yl)-butyl]-piperidine
CID 10730713
2-Ethyl-4-phenyl-1,2,3,4-tetrahydro-isoquinoline
CID 9837609
17-Methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
CID 10130892
2,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline
CID 10198613

Frequently Asked Questions

What is the IUPAC name of 21-azapentacyclo[12.8.1.02,7.010,23.015,21]tricosa-2,4,6,8,17,19-hexaene?
The IUPAC name of 21-azapentacyclo[12.8.1.02,7.010,23.015,21]tricosa-2,4,6,8,17,19-hexaene (CID 70108936) is 21-azapentacyclo[12.8.1.02,7.010,23.015,21]tricosa-2,4,6,8,17,19-hexaene.
What is the SMILES notation for 21-azapentacyclo[12.8.1.02,7.010,23.015,21]tricosa-2,4,6,8,17,19-hexaene?
The canonical SMILES for 21-azapentacyclo[12.8.1.02,7.010,23.015,21]tricosa-2,4,6,8,17,19-hexaene is C1=CCC2C3CCCC4C=Cc5ccccc5C(CN2C=C1)C43.
What is the InChIKey of 21-azapentacyclo[12.8.1.02,7.010,23.015,21]tricosa-2,4,6,8,17,19-hexaene?
The InChIKey is RBLFOEKURLDOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N/c1-2-11-21-19-10-6-8-17-13-12-16-7-3-4-9-18(16)20(22(17)19)15-23(21)14-5-1/h1-5,7,9,12-14,17,19-22H,6,8,10-11,15H2.
What are the key properties of 21-azapentacyclo[12.8.1.02,7.010,23.015,21]tricosa-2,4,6,8,17,19-hexaene?
21-azapentacyclo[12.8.1.02,7.010,23.015,21]tricosa-2,4,6,8,17,19-hexaene has a molecular weight of 303.45 g/mol, XLogP of 4.99, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 21-azapentacyclo[12.8.1.02,7.010,23.015,21]tricosa-2,4,6,8,17,19-hexaene is sourced from PubChem (CID 70108936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).