2,2-dimethyl-5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-9-oxo-12-thia-16-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),4,6,11(15),13-hexaene-13-carbonitrile

C24H24N4OS — CID 141467821

IUPAC2,2-dimethyl-5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-9-oxo-12-thia-16-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),4,6,11(15),13-hexaene-13-carbonitrile
SMILESCN1C2CCC1CN(c1ccc3c(c1)C(C)(C)c1[nH]c4cc(C#N)sc4c1C3=O)C2
InChIInChI=1S/C24H24N4OS/c1-24(2)18-8-13(28-11-14-4-5-15(12-28)27(14)3)6-7-17(18)21(29)20-22-19(26-23(20)24)9-16(10-25)30-22/h6-9,14-15,26H,4-5,11-12H2,1-3H3
InChIKeyHNHZVKLNMVXKSM-UHFFFAOYSA-N
MW416.55 g/mol
LogP4.25
Rot. Bonds1

About 2,2-dimethyl-5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-9-oxo-12-thia-16-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),4,6,11(15),13-hexaene-13-carbonitrile

2,2-dimethyl-5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-9-oxo-12-thia-16-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),4,6,11(15),13-hexaene-13-carbonitrile (PubChem CID 141467821) has the molecular formula C24H24N4OS and a molecular weight of 416.55 g/mol. Its IUPAC name is 2,2-dimethyl-5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-9-oxo-12-thia-16-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),4,6,11(15),13-hexaene-13-carbonitrile.

Molecular Properties

Compound Name2,2-dimethyl-5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-9-oxo-12-thia-16-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),4,6,11(15),13-hexaene-13-carbonitrile
PubChem CID141467821
Molecular FormulaC24H24N4OS
Molecular Weight416.55 g/mol
Exact Mass416.17
IUPAC Name2,2-dimethyl-5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-9-oxo-12-thia-16-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),4,6,11(15),13-hexaene-13-carbonitrile
SMILESCN1C2CCC1CN(c1ccc3c(c1)C(C)(C)c1[nH]c4cc(C#N)sc4c1C3=O)C2
InChIInChI=1S/C24H24N4OS/c1-24(2)18-8-13(28-11-14-4-5-15(12-28)27(14)3)6-7-17(18)21(29)20-22-19(26-23(20)24)9-16(10-25)30-22/h6-9,14-15,26H,4-5,11-12H2,1-3H3
InChIKeyHNHZVKLNMVXKSM-UHFFFAOYSA-N
XLogP4.25
TPSA63.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,2-dimethyl-5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-9-oxo-12-thia-16-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),4,6,11(15),13-hexaene-13-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-9-oxo-12-thia-16-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),4,6,11(15),13-hexaene-13-carbonitrile?
The IUPAC name of 2,2-dimethyl-5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-9-oxo-12-thia-16-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),4,6,11(15),13-hexaene-13-carbonitrile (CID 141467821) is 2,2-dimethyl-5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-9-oxo-12-thia-16-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),4,6,11(15),13-hexaene-13-carbonitrile.
What is the SMILES notation for 2,2-dimethyl-5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-9-oxo-12-thia-16-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),4,6,11(15),13-hexaene-13-carbonitrile?
The canonical SMILES for 2,2-dimethyl-5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-9-oxo-12-thia-16-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),4,6,11(15),13-hexaene-13-carbonitrile is CN1C2CCC1CN(c1ccc3c(c1)C(C)(C)c1[nH]c4cc(C#N)sc4c1C3=O)C2.
What is the InChIKey of 2,2-dimethyl-5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-9-oxo-12-thia-16-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),4,6,11(15),13-hexaene-13-carbonitrile?
The InChIKey is HNHZVKLNMVXKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4OS/c1-24(2)18-8-13(28-11-14-4-5-15(12-28)27(14)3)6-7-17(18)21(29)20-22-19(26-23(20)24)9-16(10-25)30-22/h6-9,14-15,26H,4-5,11-12H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-9-oxo-12-thia-16-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),4,6,11(15),13-hexaene-13-carbonitrile?
2,2-dimethyl-5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-9-oxo-12-thia-16-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),4,6,11(15),13-hexaene-13-carbonitrile has a molecular weight of 416.55 g/mol, XLogP of 4.25, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-9-oxo-12-thia-16-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),4,6,11(15),13-hexaene-13-carbonitrile is sourced from PubChem (CID 141467821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).