1-[3-[(4,4-dimethyl-8-morpholin-4-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-yl)amino]propyl]pyrrolidin-2-one

C25H32N6O3S — CID 11540543

IUPAC1-[3-[(4,4-dimethyl-8-morpholin-4-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-yl)amino]propyl]pyrrolidin-2-one
SMILESCC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCCCN5CCCC5=O)ncnc4c23)CO1
InChIInChI=1S/C25H32N6O3S/c1-25(2)13-16-17(14-34-25)23(31-9-11-33-12-10-31)29-24-19(16)20-21(35-24)22(28-15-27-20)26-6-4-8-30-7-3-5-18(30)32/h15H,3-14H2,1-2H3,(H,26,27,28)
InChIKeyQIGVVAYHJGPHCC-UHFFFAOYSA-N
MW496.64 g/mol
LogP3.35
Rot. Bonds6

About 1-[3-[(4,4-dimethyl-8-morpholin-4-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-yl)amino]propyl]pyrrolidin-2-one

1-[3-[(4,4-dimethyl-8-morpholin-4-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-yl)amino]propyl]pyrrolidin-2-one (PubChem CID 11540543) has the molecular formula C25H32N6O3S and a molecular weight of 496.64 g/mol. Its IUPAC name is 1-[3-[(4,4-dimethyl-8-morpholin-4-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-yl)amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[(4,4-dimethyl-8-morpholin-4-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-yl)amino]propyl]pyrrolidin-2-one
PubChem CID11540543
Molecular FormulaC25H32N6O3S
Molecular Weight496.64 g/mol
Exact Mass496.23
IUPAC Name1-[3-[(4,4-dimethyl-8-morpholin-4-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-yl)amino]propyl]pyrrolidin-2-one
SMILESCC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCCCN5CCCC5=O)ncnc4c23)CO1
InChIInChI=1S/C25H32N6O3S/c1-25(2)13-16-17(14-34-25)23(31-9-11-33-12-10-31)29-24-19(16)20-21(35-24)22(28-15-27-20)26-6-4-8-30-7-3-5-18(30)32/h15H,3-14H2,1-2H3,(H,26,27,28)
InChIKeyQIGVVAYHJGPHCC-UHFFFAOYSA-N
XLogP3.35
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[3-[(4,4-dimethyl-8-morpholin-4-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-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-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-yl)amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[(4,4-dimethyl-8-morpholin-4-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-yl)amino]propyl]pyrrolidin-2-one (CID 11540543) is 1-[3-[(4,4-dimethyl-8-morpholin-4-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-yl)amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[(4,4-dimethyl-8-morpholin-4-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-yl)amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[(4,4-dimethyl-8-morpholin-4-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-yl)amino]propyl]pyrrolidin-2-one is CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCCCN5CCCC5=O)ncnc4c23)CO1.
What is the InChIKey of 1-[3-[(4,4-dimethyl-8-morpholin-4-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-yl)amino]propyl]pyrrolidin-2-one?
The InChIKey is QIGVVAYHJGPHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3S/c1-25(2)13-16-17(14-34-25)23(31-9-11-33-12-10-31)29-24-19(16)20-21(35-24)22(28-15-27-20)26-6-4-8-30-7-3-5-18(30)32/h15H,3-14H2,1-2H3,(H,26,27,28).
What are the key properties of 1-[3-[(4,4-dimethyl-8-morpholin-4-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-yl)amino]propyl]pyrrolidin-2-one?
1-[3-[(4,4-dimethyl-8-morpholin-4-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-yl)amino]propyl]pyrrolidin-2-one has a molecular weight of 496.64 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4,4-dimethyl-8-morpholin-4-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-yl)amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 11540543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).