1-[3-[(4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propyl]pyrrolidin-2-one

C26H34N6O2S — CID 11648915

IUPAC1-[3-[(4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propyl]pyrrolidin-2-one
SMILESCC1(C)CCc2c(N3CCOCC3)nc3sc4c(NCCCN5CCCC5=O)ncnc4c3c2C1
InChIInChI=1S/C26H34N6O2S/c1-26(2)7-6-17-18(15-26)20-21-22(35-25(20)30-24(17)32-11-13-34-14-12-32)23(29-16-28-21)27-8-4-10-31-9-3-5-19(31)33/h16H,3-15H2,1-2H3,(H,27,28,29)
InChIKeyYFBAOXITVIDIPH-UHFFFAOYSA-N
MW494.67 g/mol
LogP4.02
Rot. Bonds6

About 1-[3-[(4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propyl]pyrrolidin-2-one

1-[3-[(4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propyl]pyrrolidin-2-one (PubChem CID 11648915) has the molecular formula C26H34N6O2S and a molecular weight of 494.67 g/mol. Its IUPAC name is 1-[3-[(4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[(4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propyl]pyrrolidin-2-one
PubChem CID11648915
Molecular FormulaC26H34N6O2S
Molecular Weight494.67 g/mol
Exact Mass494.25
IUPAC Name1-[3-[(4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propyl]pyrrolidin-2-one
SMILESCC1(C)CCc2c(N3CCOCC3)nc3sc4c(NCCCN5CCCC5=O)ncnc4c3c2C1
InChIInChI=1S/C26H34N6O2S/c1-26(2)7-6-17-18(15-26)20-21-22(35-25(20)30-24(17)32-11-13-34-14-12-32)23(29-16-28-21)27-8-4-10-31-9-3-5-19(31)33/h16H,3-15H2,1-2H3,(H,27,28,29)
InChIKeyYFBAOXITVIDIPH-UHFFFAOYSA-N
XLogP4.02
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.67
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[3-[(4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[(4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propyl]pyrrolidin-2-one (CID 11648915) is 1-[3-[(4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[(4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[(4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propyl]pyrrolidin-2-one is CC1(C)CCc2c(N3CCOCC3)nc3sc4c(NCCCN5CCCC5=O)ncnc4c3c2C1.
What is the InChIKey of 1-[3-[(4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propyl]pyrrolidin-2-one?
The InChIKey is YFBAOXITVIDIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O2S/c1-26(2)7-6-17-18(15-26)20-21-22(35-25(20)30-24(17)32-11-13-34-14-12-32)23(29-16-28-21)27-8-4-10-31-9-3-5-19(31)33/h16H,3-15H2,1-2H3,(H,27,28,29).
What are the key properties of 1-[3-[(4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propyl]pyrrolidin-2-one?
1-[3-[(4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propyl]pyrrolidin-2-one has a molecular weight of 494.67 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 11648915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).