13,13-dimethyl-15-phenyl-15,16-diazapentacyclo[10.8.1.02,7.08,21.014,18]henicosa-2,4,6,8(21),9,11,14(18),16-octaene

C27H24N2 — CID 123358447

IUPAC13,13-dimethyl-15-phenyl-15,16-diazapentacyclo[10.8.1.02,7.08,21.014,18]henicosa-2,4,6,8(21),9,11,14(18),16-octaene
SMILESCC1(C)c2cccc3c2C(CCc2cnn(-c4ccccc4)c21)c1ccccc1-3
InChIInChI=1S/C27H24N2/c1-27(2)24-14-8-13-22-20-11-6-7-12-21(20)23(25(22)24)16-15-18-17-28-29(26(18)27)19-9-4-3-5-10-19/h3-14,17,23H,15-16H2,1-2H3
InChIKeyXHTVQJYMPJODTQ-UHFFFAOYSA-N
MW376.50 g/mol
LogP6.26
Rot. Bonds1

About 13,13-dimethyl-15-phenyl-15,16-diazapentacyclo[10.8.1.02,7.08,21.014,18]henicosa-2,4,6,8(21),9,11,14(18),16-octaene

13,13-dimethyl-15-phenyl-15,16-diazapentacyclo[10.8.1.02,7.08,21.014,18]henicosa-2,4,6,8(21),9,11,14(18),16-octaene (PubChem CID 123358447) has the molecular formula C27H24N2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 13,13-dimethyl-15-phenyl-15,16-diazapentacyclo[10.8.1.02,7.08,21.014,18]henicosa-2,4,6,8(21),9,11,14(18),16-octaene.

Molecular Properties

Compound Name13,13-dimethyl-15-phenyl-15,16-diazapentacyclo[10.8.1.02,7.08,21.014,18]henicosa-2,4,6,8(21),9,11,14(18),16-octaene
PubChem CID123358447
Molecular FormulaC27H24N2
Molecular Weight376.50 g/mol
Exact Mass376.19
IUPAC Name13,13-dimethyl-15-phenyl-15,16-diazapentacyclo[10.8.1.02,7.08,21.014,18]henicosa-2,4,6,8(21),9,11,14(18),16-octaene
SMILESCC1(C)c2cccc3c2C(CCc2cnn(-c4ccccc4)c21)c1ccccc1-3
InChIInChI=1S/C27H24N2/c1-27(2)24-14-8-13-22-20-11-6-7-12-21(20)23(25(22)24)16-15-18-17-28-29(26(18)27)19-9-4-3-5-10-19/h3-14,17,23H,15-16H2,1-2H3
InChIKeyXHTVQJYMPJODTQ-UHFFFAOYSA-N
XLogP6.26
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 13,13-dimethyl-15-phenyl-15,16-diazapentacyclo[10.8.1.02,7.08,21.014,18]henicosa-2,4,6,8(21),9,11,14(18),16-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,13-dimethyl-15-phenyl-15,16-diazapentacyclo[10.8.1.02,7.08,21.014,18]henicosa-2,4,6,8(21),9,11,14(18),16-octaene?
The IUPAC name of 13,13-dimethyl-15-phenyl-15,16-diazapentacyclo[10.8.1.02,7.08,21.014,18]henicosa-2,4,6,8(21),9,11,14(18),16-octaene (CID 123358447) is 13,13-dimethyl-15-phenyl-15,16-diazapentacyclo[10.8.1.02,7.08,21.014,18]henicosa-2,4,6,8(21),9,11,14(18),16-octaene.
What is the SMILES notation for 13,13-dimethyl-15-phenyl-15,16-diazapentacyclo[10.8.1.02,7.08,21.014,18]henicosa-2,4,6,8(21),9,11,14(18),16-octaene?
The canonical SMILES for 13,13-dimethyl-15-phenyl-15,16-diazapentacyclo[10.8.1.02,7.08,21.014,18]henicosa-2,4,6,8(21),9,11,14(18),16-octaene is CC1(C)c2cccc3c2C(CCc2cnn(-c4ccccc4)c21)c1ccccc1-3.
What is the InChIKey of 13,13-dimethyl-15-phenyl-15,16-diazapentacyclo[10.8.1.02,7.08,21.014,18]henicosa-2,4,6,8(21),9,11,14(18),16-octaene?
The InChIKey is XHTVQJYMPJODTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2/c1-27(2)24-14-8-13-22-20-11-6-7-12-21(20)23(25(22)24)16-15-18-17-28-29(26(18)27)19-9-4-3-5-10-19/h3-14,17,23H,15-16H2,1-2H3.
What are the key properties of 13,13-dimethyl-15-phenyl-15,16-diazapentacyclo[10.8.1.02,7.08,21.014,18]henicosa-2,4,6,8(21),9,11,14(18),16-octaene?
13,13-dimethyl-15-phenyl-15,16-diazapentacyclo[10.8.1.02,7.08,21.014,18]henicosa-2,4,6,8(21),9,11,14(18),16-octaene has a molecular weight of 376.50 g/mol, XLogP of 6.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-dimethyl-15-phenyl-15,16-diazapentacyclo[10.8.1.02,7.08,21.014,18]henicosa-2,4,6,8(21),9,11,14(18),16-octaene is sourced from PubChem (CID 123358447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).