N-benzyl-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

C23H23N5OS — CID 11575297

IUPACN-benzyl-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
SMILESc1ccc(CNc2ncnc3c2sc2nc(N4CCCC4)c4c(c23)CCOC4)cc1
InChIInChI=1S/C23H23N5OS/c1-2-6-15(7-3-1)12-24-21-20-19(25-14-26-21)18-16-8-11-29-13-17(16)22(27-23(18)30-20)28-9-4-5-10-28/h1-3,6-7,14H,4-5,8-13H2,(H,24,25,26)
InChIKeySVGFARSWYHPMCD-UHFFFAOYSA-N
MW417.54 g/mol
LogP4.52
Rot. Bonds4

About N-benzyl-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-benzyl-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 11575297) has the molecular formula C23H23N5OS and a molecular weight of 417.54 g/mol. Its IUPAC name is N-benzyl-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-benzyl-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 CID11575297
Molecular FormulaC23H23N5OS
Molecular Weight417.54 g/mol
Exact Mass417.16
IUPAC NameN-benzyl-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
SMILESc1ccc(CNc2ncnc3c2sc2nc(N4CCCC4)c4c(c23)CCOC4)cc1
InChIInChI=1S/C23H23N5OS/c1-2-6-15(7-3-1)12-24-21-20-19(25-14-26-21)18-16-8-11-29-13-17(16)22(27-23(18)30-20)28-9-4-5-10-28/h1-3,6-7,14H,4-5,8-13H2,(H,24,25,26)
InChIKeySVGFARSWYHPMCD-UHFFFAOYSA-N
XLogP4.52
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-benzyl-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-benzyl-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-benzyl-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 11575297) is N-benzyl-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-benzyl-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-benzyl-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 c1ccc(CNc2ncnc3c2sc2nc(N4CCCC4)c4c(c23)CCOC4)cc1.
What is the InChIKey of N-benzyl-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 SVGFARSWYHPMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5OS/c1-2-6-15(7-3-1)12-24-21-20-19(25-14-26-21)18-16-8-11-29-13-17(16)22(27-23(18)30-20)28-9-4-5-10-28/h1-3,6-7,14H,4-5,8-13H2,(H,24,25,26).
What are the key properties of N-benzyl-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-benzyl-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 417.54 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-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 11575297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).