4,4-dimethyl-13-piperazin-1-yl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene

C22H28N6OS — CID 3959621

IUPAC4,4-dimethyl-13-piperazin-1-yl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
SMILESCC1(C)Cc2c(c(N3CCCC3)nc3sc4c(N5CCNCC5)ncnc4c23)CO1
InChIInChI=1S/C22H28N6OS/c1-22(2)11-14-15(12-29-22)19(27-7-3-4-8-27)26-21-16(14)17-18(30-21)20(25-13-24-17)28-9-5-23-6-10-28/h13,23H,3-12H2,1-2H3
InChIKeyNJQMPMXJDCTVOO-UHFFFAOYSA-N
MW424.57 g/mol
LogP3.10
Rot. Bonds2

About 4,4-dimethyl-13-piperazin-1-yl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene

4,4-dimethyl-13-piperazin-1-yl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene (PubChem CID 3959621) has the molecular formula C22H28N6OS and a molecular weight of 424.57 g/mol. Its IUPAC name is 4,4-dimethyl-13-piperazin-1-yl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene.

Molecular Properties

Compound Name4,4-dimethyl-13-piperazin-1-yl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
PubChem CID3959621
Molecular FormulaC22H28N6OS
Molecular Weight424.57 g/mol
Exact Mass424.20
IUPAC Name4,4-dimethyl-13-piperazin-1-yl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
SMILESCC1(C)Cc2c(c(N3CCCC3)nc3sc4c(N5CCNCC5)ncnc4c23)CO1
InChIInChI=1S/C22H28N6OS/c1-22(2)11-14-15(12-29-22)19(27-7-3-4-8-27)26-21-16(14)17-18(30-21)20(25-13-24-17)28-9-5-23-6-10-28/h13,23H,3-12H2,1-2H3
InChIKeyNJQMPMXJDCTVOO-UHFFFAOYSA-N
XLogP3.10
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4,4-dimethyl-13-piperazin-1-yl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-13-piperazin-1-yl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene?
The IUPAC name of 4,4-dimethyl-13-piperazin-1-yl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene (CID 3959621) is 4,4-dimethyl-13-piperazin-1-yl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene.
What is the SMILES notation for 4,4-dimethyl-13-piperazin-1-yl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene?
The canonical SMILES for 4,4-dimethyl-13-piperazin-1-yl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene is CC1(C)Cc2c(c(N3CCCC3)nc3sc4c(N5CCNCC5)ncnc4c23)CO1.
What is the InChIKey of 4,4-dimethyl-13-piperazin-1-yl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene?
The InChIKey is NJQMPMXJDCTVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6OS/c1-22(2)11-14-15(12-29-22)19(27-7-3-4-8-27)26-21-16(14)17-18(30-21)20(25-13-24-17)28-9-5-23-6-10-28/h13,23H,3-12H2,1-2H3.
What are the key properties of 4,4-dimethyl-13-piperazin-1-yl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene?
4,4-dimethyl-13-piperazin-1-yl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene has a molecular weight of 424.57 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-13-piperazin-1-yl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene is sourced from PubChem (CID 3959621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).