4-(13-pyrrolidin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl)morpholine

C20H24N6OS — CID 3657822

IUPAC4-(13-pyrrolidin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl)morpholine
SMILESC1CCc2c(c(N3CCOCC3)nc3sc4c(N5CCCC5)nnnc4c23)C1
InChIInChI=1S/C20H24N6OS/c1-2-6-14-13(5-1)15-16-17(19(23-24-22-16)25-7-3-4-8-25)28-20(15)21-18(14)26-9-11-27-12-10-26/h1-12H2
InChIKeyJMCXWZUKWQDAMC-UHFFFAOYSA-N
MW396.52 g/mol
LogP2.95
Rot. Bonds2

About 4-(13-pyrrolidin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl)morpholine

4-(13-pyrrolidin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl)morpholine (PubChem CID 3657822) has the molecular formula C20H24N6OS and a molecular weight of 396.52 g/mol. Its IUPAC name is 4-(13-pyrrolidin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl)morpholine.

Molecular Properties

Compound Name4-(13-pyrrolidin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl)morpholine
PubChem CID3657822
Molecular FormulaC20H24N6OS
Molecular Weight396.52 g/mol
Exact Mass396.17
IUPAC Name4-(13-pyrrolidin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl)morpholine
SMILESC1CCc2c(c(N3CCOCC3)nc3sc4c(N5CCCC5)nnnc4c23)C1
InChIInChI=1S/C20H24N6OS/c1-2-6-14-13(5-1)15-16-17(19(23-24-22-16)25-7-3-4-8-25)28-20(15)21-18(14)26-9-11-27-12-10-26/h1-12H2
InChIKeyJMCXWZUKWQDAMC-UHFFFAOYSA-N
XLogP2.95
TPSA67.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-(13-pyrrolidin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl)morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(13-pyrrolidin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl)morpholine?
The IUPAC name of 4-(13-pyrrolidin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl)morpholine (CID 3657822) is 4-(13-pyrrolidin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl)morpholine.
What is the SMILES notation for 4-(13-pyrrolidin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl)morpholine?
The canonical SMILES for 4-(13-pyrrolidin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl)morpholine is C1CCc2c(c(N3CCOCC3)nc3sc4c(N5CCCC5)nnnc4c23)C1.
What is the InChIKey of 4-(13-pyrrolidin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl)morpholine?
The InChIKey is JMCXWZUKWQDAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6OS/c1-2-6-14-13(5-1)15-16-17(19(23-24-22-16)25-7-3-4-8-25)28-20(15)21-18(14)26-9-11-27-12-10-26/h1-12H2.
What are the key properties of 4-(13-pyrrolidin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl)morpholine?
4-(13-pyrrolidin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl)morpholine has a molecular weight of 396.52 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(13-pyrrolidin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl)morpholine is sourced from PubChem (CID 3657822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).