4,4-dimethyl-8-(4-methylpiperazin-1-yl)-N-(pyridin-2-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

C25H29N7OS — CID 11691412

IUPAC4,4-dimethyl-8-(4-methylpiperazin-1-yl)-N-(pyridin-2-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
SMILESCN1CCN(c2nc3sc4c(NCc5ccccn5)ncnc4c3c3c2COC(C)(C)C3)CC1
InChIInChI=1S/C25H29N7OS/c1-25(2)12-17-18(14-33-25)23(32-10-8-31(3)9-11-32)30-24-19(17)20-21(34-24)22(29-15-28-20)27-13-16-6-4-5-7-26-16/h4-7,15H,8-14H2,1-3H3,(H,27,28,29)
InChIKeyOZLJQUKEDYKKSB-UHFFFAOYSA-N
MW475.62 g/mol
LogP3.85
Rot. Bonds4

About 4,4-dimethyl-8-(4-methylpiperazin-1-yl)-N-(pyridin-2-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-(4-methylpiperazin-1-yl)-N-(pyridin-2-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 11691412) has the molecular formula C25H29N7OS and a molecular weight of 475.62 g/mol. Its IUPAC name is 4,4-dimethyl-8-(4-methylpiperazin-1-yl)-N-(pyridin-2-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-(4-methylpiperazin-1-yl)-N-(pyridin-2-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 CID11691412
Molecular FormulaC25H29N7OS
Molecular Weight475.62 g/mol
Exact Mass475.22
IUPAC Name4,4-dimethyl-8-(4-methylpiperazin-1-yl)-N-(pyridin-2-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
SMILESCN1CCN(c2nc3sc4c(NCc5ccccn5)ncnc4c3c3c2COC(C)(C)C3)CC1
InChIInChI=1S/C25H29N7OS/c1-25(2)12-17-18(14-33-25)23(32-10-8-31(3)9-11-32)30-24-19(17)20-21(34-24)22(29-15-28-20)27-13-16-6-4-5-7-26-16/h4-7,15H,8-14H2,1-3H3,(H,27,28,29)
InChIKeyOZLJQUKEDYKKSB-UHFFFAOYSA-N
XLogP3.85
TPSA79.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4,4-dimethyl-8-(4-methylpiperazin-1-yl)-N-(pyridin-2-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-(4-methylpiperazin-1-yl)-N-(pyridin-2-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-(4-methylpiperazin-1-yl)-N-(pyridin-2-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 11691412) is 4,4-dimethyl-8-(4-methylpiperazin-1-yl)-N-(pyridin-2-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-(4-methylpiperazin-1-yl)-N-(pyridin-2-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-(4-methylpiperazin-1-yl)-N-(pyridin-2-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 CN1CCN(c2nc3sc4c(NCc5ccccn5)ncnc4c3c3c2COC(C)(C)C3)CC1.
What is the InChIKey of 4,4-dimethyl-8-(4-methylpiperazin-1-yl)-N-(pyridin-2-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 OZLJQUKEDYKKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7OS/c1-25(2)12-17-18(14-33-25)23(32-10-8-31(3)9-11-32)30-24-19(17)20-21(34-24)22(29-15-28-20)27-13-16-6-4-5-7-26-16/h4-7,15H,8-14H2,1-3H3,(H,27,28,29).
What are the key properties of 4,4-dimethyl-8-(4-methylpiperazin-1-yl)-N-(pyridin-2-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-(4-methylpiperazin-1-yl)-N-(pyridin-2-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 475.62 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-8-(4-methylpiperazin-1-yl)-N-(pyridin-2-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 11691412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).