3-phenyl-2-propyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,4,9(16),10,12,14-hexaene

C23H22N2 — CID 101246411

IUPAC3-phenyl-2-propyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,4,9(16),10,12,14-hexaene
SMILESCCCc1c(-c2ccccc2)cc2c3c(c4ccccc4n13)CCN2
InChIInChI=1S/C23H22N2/c1-2-8-21-19(16-9-4-3-5-10-16)15-20-23-18(13-14-24-20)17-11-6-7-12-22(17)25(21)23/h3-7,9-12,15,24H,2,8,13-14H2,1H3
InChIKeyLTQBYUQMFTYFJD-UHFFFAOYSA-N
MW326.44 g/mol
LogP5.68
Rot. Bonds3

About 3-phenyl-2-propyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,4,9(16),10,12,14-hexaene

3-phenyl-2-propyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,4,9(16),10,12,14-hexaene (PubChem CID 101246411) has the molecular formula C23H22N2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 3-phenyl-2-propyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,4,9(16),10,12,14-hexaene.

Molecular Properties

Compound Name3-phenyl-2-propyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,4,9(16),10,12,14-hexaene
PubChem CID101246411
Molecular FormulaC23H22N2
Molecular Weight326.44 g/mol
Exact Mass326.18
IUPAC Name3-phenyl-2-propyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,4,9(16),10,12,14-hexaene
SMILESCCCc1c(-c2ccccc2)cc2c3c(c4ccccc4n13)CCN2
InChIInChI=1S/C23H22N2/c1-2-8-21-19(16-9-4-3-5-10-16)15-20-23-18(13-14-24-20)17-11-6-7-12-22(17)25(21)23/h3-7,9-12,15,24H,2,8,13-14H2,1H3
InChIKeyLTQBYUQMFTYFJD-UHFFFAOYSA-N
XLogP5.68
TPSA16.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-propyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,4,9(16),10,12,14-hexaene?
The IUPAC name of 3-phenyl-2-propyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,4,9(16),10,12,14-hexaene (CID 101246411) is 3-phenyl-2-propyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,4,9(16),10,12,14-hexaene.
What is the SMILES notation for 3-phenyl-2-propyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,4,9(16),10,12,14-hexaene?
The canonical SMILES for 3-phenyl-2-propyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,4,9(16),10,12,14-hexaene is CCCc1c(-c2ccccc2)cc2c3c(c4ccccc4n13)CCN2.
What is the InChIKey of 3-phenyl-2-propyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,4,9(16),10,12,14-hexaene?
The InChIKey is LTQBYUQMFTYFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2/c1-2-8-21-19(16-9-4-3-5-10-16)15-20-23-18(13-14-24-20)17-11-6-7-12-22(17)25(21)23/h3-7,9-12,15,24H,2,8,13-14H2,1H3.
What are the key properties of 3-phenyl-2-propyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,4,9(16),10,12,14-hexaene?
3-phenyl-2-propyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,4,9(16),10,12,14-hexaene has a molecular weight of 326.44 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-propyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,4,9(16),10,12,14-hexaene is sourced from PubChem (CID 101246411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).