3-[(8-butyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propan-1-ol

C20H26N4OS — CID 3654947

IUPAC3-[(8-butyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propan-1-ol
SMILESCCCCc1nc2sc3c(NCCCO)ncnc3c2c2c1CCCC2
InChIInChI=1S/C20H26N4OS/c1-2-3-9-15-13-7-4-5-8-14(13)16-17-18(26-20(16)24-15)19(23-12-22-17)21-10-6-11-25/h12,25H,2-11H2,1H3,(H,21,22,23)
InChIKeyNSEGXRTYSRWJQR-UHFFFAOYSA-N
MW370.52 g/mol
LogP4.26
Rot. Bonds7

About 3-[(8-butyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propan-1-ol

3-[(8-butyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propan-1-ol (PubChem CID 3654947) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is 3-[(8-butyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[(8-butyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propan-1-ol
PubChem CID3654947
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name3-[(8-butyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propan-1-ol
SMILESCCCCc1nc2sc3c(NCCCO)ncnc3c2c2c1CCCC2
InChIInChI=1S/C20H26N4OS/c1-2-3-9-15-13-7-4-5-8-14(13)16-17-18(26-20(16)24-15)19(23-12-22-17)21-10-6-11-25/h12,25H,2-11H2,1H3,(H,21,22,23)
InChIKeyNSEGXRTYSRWJQR-UHFFFAOYSA-N
XLogP4.26
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[(8-butyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(8-butyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propan-1-ol?
The IUPAC name of 3-[(8-butyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propan-1-ol (CID 3654947) is 3-[(8-butyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propan-1-ol.
What is the SMILES notation for 3-[(8-butyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propan-1-ol?
The canonical SMILES for 3-[(8-butyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propan-1-ol is CCCCc1nc2sc3c(NCCCO)ncnc3c2c2c1CCCC2.
What is the InChIKey of 3-[(8-butyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propan-1-ol?
The InChIKey is NSEGXRTYSRWJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4OS/c1-2-3-9-15-13-7-4-5-8-14(13)16-17-18(26-20(16)24-15)19(23-12-22-17)21-10-6-11-25/h12,25H,2-11H2,1H3,(H,21,22,23).
What are the key properties of 3-[(8-butyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propan-1-ol?
3-[(8-butyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propan-1-ol has a molecular weight of 370.52 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8-butyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propan-1-ol is sourced from PubChem (CID 3654947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).