4,4-dimethyl-8-piperidin-1-yl-N-(pyridin-3-ylmethyl)-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-hexaen-13-amine

C25H28N6OS — CID 11547116

IUPAC4,4-dimethyl-8-piperidin-1-yl-N-(pyridin-3-ylmethyl)-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-hexaen-13-amine
SMILESCC1(C)Cc2c(c(N3CCCCC3)nc3sc4c(NCc5cccnc5)ncnc4c23)CO1
InChIInChI=1S/C25H28N6OS/c1-25(2)11-17-18(14-32-25)23(31-9-4-3-5-10-31)30-24-19(17)20-21(33-24)22(29-15-28-20)27-13-16-7-6-8-26-12-16/h6-8,12,15H,3-5,9-11,13-14H2,1-2H3,(H,27,28,29)
InChIKeyHDOJWQZKHYYVLF-UHFFFAOYSA-N
MW460.61 g/mol
LogP5.09
Rot. Bonds4

About 4,4-dimethyl-8-piperidin-1-yl-N-(pyridin-3-ylmethyl)-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-hexaen-13-amine

4,4-dimethyl-8-piperidin-1-yl-N-(pyridin-3-ylmethyl)-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-hexaen-13-amine (PubChem CID 11547116) has the molecular formula C25H28N6OS and a molecular weight of 460.61 g/mol. Its IUPAC name is 4,4-dimethyl-8-piperidin-1-yl-N-(pyridin-3-ylmethyl)-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-hexaen-13-amine.

Molecular Properties

Compound Name4,4-dimethyl-8-piperidin-1-yl-N-(pyridin-3-ylmethyl)-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-hexaen-13-amine
PubChem CID11547116
Molecular FormulaC25H28N6OS
Molecular Weight460.61 g/mol
Exact Mass460.20
IUPAC Name4,4-dimethyl-8-piperidin-1-yl-N-(pyridin-3-ylmethyl)-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-hexaen-13-amine
SMILESCC1(C)Cc2c(c(N3CCCCC3)nc3sc4c(NCc5cccnc5)ncnc4c23)CO1
InChIInChI=1S/C25H28N6OS/c1-25(2)11-17-18(14-32-25)23(31-9-4-3-5-10-31)30-24-19(17)20-21(33-24)22(29-15-28-20)27-13-16-7-6-8-26-12-16/h6-8,12,15H,3-5,9-11,13-14H2,1-2H3,(H,27,28,29)
InChIKeyHDOJWQZKHYYVLF-UHFFFAOYSA-N
XLogP5.09
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4,4-dimethyl-8-piperidin-1-yl-N-(pyridin-3-ylmethyl)-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-hexaen-13-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-8-piperidin-1-yl-N-(pyridin-3-ylmethyl)-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-hexaen-13-amine?
The IUPAC name of 4,4-dimethyl-8-piperidin-1-yl-N-(pyridin-3-ylmethyl)-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-hexaen-13-amine (CID 11547116) is 4,4-dimethyl-8-piperidin-1-yl-N-(pyridin-3-ylmethyl)-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-hexaen-13-amine.
What is the SMILES notation for 4,4-dimethyl-8-piperidin-1-yl-N-(pyridin-3-ylmethyl)-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-hexaen-13-amine?
The canonical SMILES for 4,4-dimethyl-8-piperidin-1-yl-N-(pyridin-3-ylmethyl)-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-hexaen-13-amine is CC1(C)Cc2c(c(N3CCCCC3)nc3sc4c(NCc5cccnc5)ncnc4c23)CO1.
What is the InChIKey of 4,4-dimethyl-8-piperidin-1-yl-N-(pyridin-3-ylmethyl)-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-hexaen-13-amine?
The InChIKey is HDOJWQZKHYYVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6OS/c1-25(2)11-17-18(14-32-25)23(31-9-4-3-5-10-31)30-24-19(17)20-21(33-24)22(29-15-28-20)27-13-16-7-6-8-26-12-16/h6-8,12,15H,3-5,9-11,13-14H2,1-2H3,(H,27,28,29).
What are the key properties of 4,4-dimethyl-8-piperidin-1-yl-N-(pyridin-3-ylmethyl)-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-hexaen-13-amine?
4,4-dimethyl-8-piperidin-1-yl-N-(pyridin-3-ylmethyl)-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-hexaen-13-amine has a molecular weight of 460.61 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-8-piperidin-1-yl-N-(pyridin-3-ylmethyl)-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-hexaen-13-amine is sourced from PubChem (CID 11547116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).