15-methoxy-4-propan-2-yl-14-propan-2-yloxy-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one

C27H33N3O3S — CID 58124947

IUPAC15-methoxy-4-propan-2-yl-14-propan-2-yloxy-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one
SMILESCOc1cc2c(cc1OC(C)C)-c1c(-c3cccs3)c3c(n1CC2)C(=O)N(C(C)C)CCNC3
InChIInChI=1S/C27H33N3O3S/c1-16(2)29-11-9-28-15-20-24(23-7-6-12-34-23)25-19-14-22(33-17(3)4)21(32-5)13-18(19)8-10-30(25)26(20)27(29)31/h6-7,12-14,16-17,28H,8-11,15H2,1-5H3
InChIKeyAVZXJVZZQXYZOI-UHFFFAOYSA-N
MW479.65 g/mol
LogP5.19
Rot. Bonds5

About 15-methoxy-4-propan-2-yl-14-propan-2-yloxy-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one

15-methoxy-4-propan-2-yl-14-propan-2-yloxy-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one (PubChem CID 58124947) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is 15-methoxy-4-propan-2-yl-14-propan-2-yloxy-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one.

Molecular Properties

Compound Name15-methoxy-4-propan-2-yl-14-propan-2-yloxy-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one
PubChem CID58124947
Molecular FormulaC27H33N3O3S
Molecular Weight479.65 g/mol
Exact Mass479.22
IUPAC Name15-methoxy-4-propan-2-yl-14-propan-2-yloxy-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one
SMILESCOc1cc2c(cc1OC(C)C)-c1c(-c3cccs3)c3c(n1CC2)C(=O)N(C(C)C)CCNC3
InChIInChI=1S/C27H33N3O3S/c1-16(2)29-11-9-28-15-20-24(23-7-6-12-34-23)25-19-14-22(33-17(3)4)21(32-5)13-18(19)8-10-30(25)26(20)27(29)31/h6-7,12-14,16-17,28H,8-11,15H2,1-5H3
InChIKeyAVZXJVZZQXYZOI-UHFFFAOYSA-N
XLogP5.19
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.65
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 15-methoxy-4-propan-2-yl-14-propan-2-yloxy-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-methoxy-4-propan-2-yl-14-propan-2-yloxy-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one?
The IUPAC name of 15-methoxy-4-propan-2-yl-14-propan-2-yloxy-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one (CID 58124947) is 15-methoxy-4-propan-2-yl-14-propan-2-yloxy-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one.
What is the SMILES notation for 15-methoxy-4-propan-2-yl-14-propan-2-yloxy-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one?
The canonical SMILES for 15-methoxy-4-propan-2-yl-14-propan-2-yloxy-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one is COc1cc2c(cc1OC(C)C)-c1c(-c3cccs3)c3c(n1CC2)C(=O)N(C(C)C)CCNC3.
What is the InChIKey of 15-methoxy-4-propan-2-yl-14-propan-2-yloxy-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one?
The InChIKey is AVZXJVZZQXYZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-16(2)29-11-9-28-15-20-24(23-7-6-12-34-23)25-19-14-22(33-17(3)4)21(32-5)13-18(19)8-10-30(25)26(20)27(29)31/h6-7,12-14,16-17,28H,8-11,15H2,1-5H3.
What are the key properties of 15-methoxy-4-propan-2-yl-14-propan-2-yloxy-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one?
15-methoxy-4-propan-2-yl-14-propan-2-yloxy-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one has a molecular weight of 479.65 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-methoxy-4-propan-2-yl-14-propan-2-yloxy-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one is sourced from PubChem (CID 58124947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).