7-anilino-11,11-dimethyl-5-(3-phenylpropylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile

C27H27N5OS — CID 4910579

IUPAC7-anilino-11,11-dimethyl-5-(3-phenylpropylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
SMILESCC1(C)Cc2c(C#N)c(Nc3ccccc3)n3c(SCCCc4ccccc4)nnc3c2CO1
InChIInChI=1S/C27H27N5OS/c1-27(2)16-21-22(17-28)24(29-20-13-7-4-8-14-20)32-25(23(21)18-33-27)30-31-26(32)34-15-9-12-19-10-5-3-6-11-19/h3-8,10-11,13-14,29H,9,12,15-16,18H2,1-2H3
InChIKeyCQKPUURGZXOTGW-UHFFFAOYSA-N
MW469.61 g/mol
LogP5.92
Rot. Bonds7

About 7-anilino-11,11-dimethyl-5-(3-phenylpropylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile

7-anilino-11,11-dimethyl-5-(3-phenylpropylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile (PubChem CID 4910579) has the molecular formula C27H27N5OS and a molecular weight of 469.61 g/mol. Its IUPAC name is 7-anilino-11,11-dimethyl-5-(3-phenylpropylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile.

Molecular Properties

Compound Name7-anilino-11,11-dimethyl-5-(3-phenylpropylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
PubChem CID4910579
Molecular FormulaC27H27N5OS
Molecular Weight469.61 g/mol
Exact Mass469.19
IUPAC Name7-anilino-11,11-dimethyl-5-(3-phenylpropylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
SMILESCC1(C)Cc2c(C#N)c(Nc3ccccc3)n3c(SCCCc4ccccc4)nnc3c2CO1
InChIInChI=1S/C27H27N5OS/c1-27(2)16-21-22(17-28)24(29-20-13-7-4-8-14-20)32-25(23(21)18-33-27)30-31-26(32)34-15-9-12-19-10-5-3-6-11-19/h3-8,10-11,13-14,29H,9,12,15-16,18H2,1-2H3
InChIKeyCQKPUURGZXOTGW-UHFFFAOYSA-N
XLogP5.92
TPSA75.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.61
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-anilino-11,11-dimethyl-5-(3-phenylpropylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
The IUPAC name of 7-anilino-11,11-dimethyl-5-(3-phenylpropylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile (CID 4910579) is 7-anilino-11,11-dimethyl-5-(3-phenylpropylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile.
What is the SMILES notation for 7-anilino-11,11-dimethyl-5-(3-phenylpropylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
The canonical SMILES for 7-anilino-11,11-dimethyl-5-(3-phenylpropylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile is CC1(C)Cc2c(C#N)c(Nc3ccccc3)n3c(SCCCc4ccccc4)nnc3c2CO1.
What is the InChIKey of 7-anilino-11,11-dimethyl-5-(3-phenylpropylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
The InChIKey is CQKPUURGZXOTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5OS/c1-27(2)16-21-22(17-28)24(29-20-13-7-4-8-14-20)32-25(23(21)18-33-27)30-31-26(32)34-15-9-12-19-10-5-3-6-11-19/h3-8,10-11,13-14,29H,9,12,15-16,18H2,1-2H3.
What are the key properties of 7-anilino-11,11-dimethyl-5-(3-phenylpropylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
7-anilino-11,11-dimethyl-5-(3-phenylpropylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile has a molecular weight of 469.61 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-anilino-11,11-dimethyl-5-(3-phenylpropylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile is sourced from PubChem (CID 4910579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).