4,4-dimethyl-8-phenyl-13-pyrrolidin-1-yl-6-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene

C24H24N4OS — CID 23822462

IUPAC4,4-dimethyl-8-phenyl-13-pyrrolidin-1-yl-6-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene
SMILESCC1(C)COc2c(-c3ccccc3)nc3sc4c(N5CCCC5)ncnc4c3c2C1
InChIInChI=1S/C24H24N4OS/c1-24(2)12-16-17-19-21(22(26-14-25-19)28-10-6-7-11-28)30-23(17)27-18(20(16)29-13-24)15-8-4-3-5-9-15/h3-5,8-9,14H,6-7,10-13H2,1-2H3
InChIKeyWSVZGNJMHAKBSN-UHFFFAOYSA-N
MW416.55 g/mol
LogP5.47
Rot. Bonds2

About 4,4-dimethyl-8-phenyl-13-pyrrolidin-1-yl-6-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene

4,4-dimethyl-8-phenyl-13-pyrrolidin-1-yl-6-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene (PubChem CID 23822462) has the molecular formula C24H24N4OS and a molecular weight of 416.55 g/mol. Its IUPAC name is 4,4-dimethyl-8-phenyl-13-pyrrolidin-1-yl-6-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene.

Molecular Properties

Compound Name4,4-dimethyl-8-phenyl-13-pyrrolidin-1-yl-6-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene
PubChem CID23822462
Molecular FormulaC24H24N4OS
Molecular Weight416.55 g/mol
Exact Mass416.17
IUPAC Name4,4-dimethyl-8-phenyl-13-pyrrolidin-1-yl-6-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene
SMILESCC1(C)COc2c(-c3ccccc3)nc3sc4c(N5CCCC5)ncnc4c3c2C1
InChIInChI=1S/C24H24N4OS/c1-24(2)12-16-17-19-21(22(26-14-25-19)28-10-6-7-11-28)30-23(17)27-18(20(16)29-13-24)15-8-4-3-5-9-15/h3-5,8-9,14H,6-7,10-13H2,1-2H3
InChIKeyWSVZGNJMHAKBSN-UHFFFAOYSA-N
XLogP5.47
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4,4-dimethyl-8-phenyl-13-pyrrolidin-1-yl-6-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-8-phenyl-13-pyrrolidin-1-yl-6-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene?
The IUPAC name of 4,4-dimethyl-8-phenyl-13-pyrrolidin-1-yl-6-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene (CID 23822462) is 4,4-dimethyl-8-phenyl-13-pyrrolidin-1-yl-6-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene.
What is the SMILES notation for 4,4-dimethyl-8-phenyl-13-pyrrolidin-1-yl-6-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene?
The canonical SMILES for 4,4-dimethyl-8-phenyl-13-pyrrolidin-1-yl-6-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene is CC1(C)COc2c(-c3ccccc3)nc3sc4c(N5CCCC5)ncnc4c3c2C1.
What is the InChIKey of 4,4-dimethyl-8-phenyl-13-pyrrolidin-1-yl-6-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene?
The InChIKey is WSVZGNJMHAKBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4OS/c1-24(2)12-16-17-19-21(22(26-14-25-19)28-10-6-7-11-28)30-23(17)27-18(20(16)29-13-24)15-8-4-3-5-9-15/h3-5,8-9,14H,6-7,10-13H2,1-2H3.
What are the key properties of 4,4-dimethyl-8-phenyl-13-pyrrolidin-1-yl-6-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene?
4,4-dimethyl-8-phenyl-13-pyrrolidin-1-yl-6-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene has a molecular weight of 416.55 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-8-phenyl-13-pyrrolidin-1-yl-6-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene is sourced from PubChem (CID 23822462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).