N-(2-morpholin-4-ylethyl)-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-hexaen-13-amine

C22H28N6O2S — CID 11704860

IUPACN-(2-morpholin-4-ylethyl)-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-hexaen-13-amine
SMILESc1nc(NCCN2CCOCC2)c2sc3nc(N4CCCC4)c4c(c3c2n1)CCOC4
InChIInChI=1S/C22H28N6O2S/c1-2-6-28(5-1)21-16-13-30-10-3-15(16)17-18-19(31-22(17)26-21)20(25-14-24-18)23-4-7-27-8-11-29-12-9-27/h14H,1-13H2,(H,23,24,25)
InChIKeyJHSDRHCCZDYEHG-UHFFFAOYSA-N
MW440.57 g/mol
LogP2.66
Rot. Bonds5

About N-(2-morpholin-4-ylethyl)-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-hexaen-13-amine

N-(2-morpholin-4-ylethyl)-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-hexaen-13-amine (PubChem CID 11704860) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-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-hexaen-13-amine.

Molecular Properties

Compound NameN-(2-morpholin-4-ylethyl)-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-hexaen-13-amine
PubChem CID11704860
Molecular FormulaC22H28N6O2S
Molecular Weight440.57 g/mol
Exact Mass440.20
IUPAC NameN-(2-morpholin-4-ylethyl)-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-hexaen-13-amine
SMILESc1nc(NCCN2CCOCC2)c2sc3nc(N4CCCC4)c4c(c3c2n1)CCOC4
InChIInChI=1S/C22H28N6O2S/c1-2-6-28(5-1)21-16-13-30-10-3-15(16)17-18-19(31-22(17)26-21)20(25-14-24-18)23-4-7-27-8-11-29-12-9-27/h14H,1-13H2,(H,23,24,25)
InChIKeyJHSDRHCCZDYEHG-UHFFFAOYSA-N
XLogP2.66
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(2-morpholin-4-ylethyl)-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-hexaen-13-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-ylethyl)-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-hexaen-13-amine?
The IUPAC name of N-(2-morpholin-4-ylethyl)-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-hexaen-13-amine (CID 11704860) is N-(2-morpholin-4-ylethyl)-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-hexaen-13-amine.
What is the SMILES notation for N-(2-morpholin-4-ylethyl)-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-hexaen-13-amine?
The canonical SMILES for N-(2-morpholin-4-ylethyl)-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-hexaen-13-amine is c1nc(NCCN2CCOCC2)c2sc3nc(N4CCCC4)c4c(c3c2n1)CCOC4.
What is the InChIKey of N-(2-morpholin-4-ylethyl)-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-hexaen-13-amine?
The InChIKey is JHSDRHCCZDYEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S/c1-2-6-28(5-1)21-16-13-30-10-3-15(16)17-18-19(31-22(17)26-21)20(25-14-24-18)23-4-7-27-8-11-29-12-9-27/h14H,1-13H2,(H,23,24,25).
What are the key properties of N-(2-morpholin-4-ylethyl)-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-hexaen-13-amine?
N-(2-morpholin-4-ylethyl)-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-hexaen-13-amine has a molecular weight of 440.57 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-ylethyl)-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-hexaen-13-amine is sourced from PubChem (CID 11704860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).