4-tert-butyl-16-methoxy-15-pyrazin-2-yl-11-thiophen-2-yl-8-oxa-1,4-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaen-3-one

C30H32N4O3S — CID 58124905

IUPAC4-tert-butyl-16-methoxy-15-pyrazin-2-yl-11-thiophen-2-yl-8-oxa-1,4-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaen-3-one
SMILESCOc1cc2c(cc1-c1cnccn1)-c1c(-c3cccs3)c3c(n1CC2)C(=O)N(C(C)(C)C)CCCOC3
InChIInChI=1S/C30H32N4O3S/c1-30(2,3)34-11-6-13-37-18-22-26(25-7-5-14-38-25)27-20-16-21(23-17-31-9-10-32-23)24(36-4)15-19(20)8-12-33(27)28(22)29(34)35/h5,7,9-10,14-17H,6,8,11-13,18H2,1-4H3
InChIKeyZLVIAZUQZQDFFL-UHFFFAOYSA-N
MW528.68 g/mol
LogP6.07
Rot. Bonds3

About 4-tert-butyl-16-methoxy-15-pyrazin-2-yl-11-thiophen-2-yl-8-oxa-1,4-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaen-3-one

4-tert-butyl-16-methoxy-15-pyrazin-2-yl-11-thiophen-2-yl-8-oxa-1,4-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaen-3-one (PubChem CID 58124905) has the molecular formula C30H32N4O3S and a molecular weight of 528.68 g/mol. Its IUPAC name is 4-tert-butyl-16-methoxy-15-pyrazin-2-yl-11-thiophen-2-yl-8-oxa-1,4-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaen-3-one.

Molecular Properties

Compound Name4-tert-butyl-16-methoxy-15-pyrazin-2-yl-11-thiophen-2-yl-8-oxa-1,4-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaen-3-one
PubChem CID58124905
Molecular FormulaC30H32N4O3S
Molecular Weight528.68 g/mol
Exact Mass528.22
IUPAC Name4-tert-butyl-16-methoxy-15-pyrazin-2-yl-11-thiophen-2-yl-8-oxa-1,4-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaen-3-one
SMILESCOc1cc2c(cc1-c1cnccn1)-c1c(-c3cccs3)c3c(n1CC2)C(=O)N(C(C)(C)C)CCCOC3
InChIInChI=1S/C30H32N4O3S/c1-30(2,3)34-11-6-13-37-18-22-26(25-7-5-14-38-25)27-20-16-21(23-17-31-9-10-32-23)24(36-4)15-19(20)8-12-33(27)28(22)29(34)35/h5,7,9-10,14-17H,6,8,11-13,18H2,1-4H3
InChIKeyZLVIAZUQZQDFFL-UHFFFAOYSA-N
XLogP6.07
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.68
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-16-methoxy-15-pyrazin-2-yl-11-thiophen-2-yl-8-oxa-1,4-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaen-3-one?
The IUPAC name of 4-tert-butyl-16-methoxy-15-pyrazin-2-yl-11-thiophen-2-yl-8-oxa-1,4-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaen-3-one (CID 58124905) is 4-tert-butyl-16-methoxy-15-pyrazin-2-yl-11-thiophen-2-yl-8-oxa-1,4-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaen-3-one.
What is the SMILES notation for 4-tert-butyl-16-methoxy-15-pyrazin-2-yl-11-thiophen-2-yl-8-oxa-1,4-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaen-3-one?
The canonical SMILES for 4-tert-butyl-16-methoxy-15-pyrazin-2-yl-11-thiophen-2-yl-8-oxa-1,4-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaen-3-one is COc1cc2c(cc1-c1cnccn1)-c1c(-c3cccs3)c3c(n1CC2)C(=O)N(C(C)(C)C)CCCOC3.
What is the InChIKey of 4-tert-butyl-16-methoxy-15-pyrazin-2-yl-11-thiophen-2-yl-8-oxa-1,4-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaen-3-one?
The InChIKey is ZLVIAZUQZQDFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3S/c1-30(2,3)34-11-6-13-37-18-22-26(25-7-5-14-38-25)27-20-16-21(23-17-31-9-10-32-23)24(36-4)15-19(20)8-12-33(27)28(22)29(34)35/h5,7,9-10,14-17H,6,8,11-13,18H2,1-4H3.
What are the key properties of 4-tert-butyl-16-methoxy-15-pyrazin-2-yl-11-thiophen-2-yl-8-oxa-1,4-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaen-3-one?
4-tert-butyl-16-methoxy-15-pyrazin-2-yl-11-thiophen-2-yl-8-oxa-1,4-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaen-3-one has a molecular weight of 528.68 g/mol, XLogP of 6.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-16-methoxy-15-pyrazin-2-yl-11-thiophen-2-yl-8-oxa-1,4-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaen-3-one is sourced from PubChem (CID 58124905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).