9-cyclopropyl-8-methoxy-7-[4-(piperazin-1-ylmethyl)phenyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione

C25H26N4O3S — CID 58426908

IUPAC9-cyclopropyl-8-methoxy-7-[4-(piperazin-1-ylmethyl)phenyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
SMILESCOc1c(-c2ccc(CN3CCNCC3)cc2)ccc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12
InChIInChI=1S/C25H26N4O3S/c1-32-23-18(16-4-2-15(3-5-16)14-28-12-10-26-11-13-28)8-9-19-21(23)29(17-6-7-17)25-20(22(19)30)24(31)27-33-25/h2-5,8-9,17,26H,6-7,10-14H2,1H3,(H,27,31)
InChIKeyIKCAWSHXFBPNJE-UHFFFAOYSA-N
MW462.58 g/mol
LogP3.32
Rot. Bonds5

About 9-cyclopropyl-8-methoxy-7-[4-(piperazin-1-ylmethyl)phenyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione

9-cyclopropyl-8-methoxy-7-[4-(piperazin-1-ylmethyl)phenyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione (PubChem CID 58426908) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is 9-cyclopropyl-8-methoxy-7-[4-(piperazin-1-ylmethyl)phenyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione.

Molecular Properties

Compound Name9-cyclopropyl-8-methoxy-7-[4-(piperazin-1-ylmethyl)phenyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
PubChem CID58426908
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Name9-cyclopropyl-8-methoxy-7-[4-(piperazin-1-ylmethyl)phenyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
SMILESCOc1c(-c2ccc(CN3CCNCC3)cc2)ccc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12
InChIInChI=1S/C25H26N4O3S/c1-32-23-18(16-4-2-15(3-5-16)14-28-12-10-26-11-13-28)8-9-19-21(23)29(17-6-7-17)25-20(22(19)30)24(31)27-33-25/h2-5,8-9,17,26H,6-7,10-14H2,1H3,(H,27,31)
InChIKeyIKCAWSHXFBPNJE-UHFFFAOYSA-N
XLogP3.32
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-cyclopropyl-8-methoxy-7-[4-(piperazin-1-ylmethyl)phenyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The IUPAC name of 9-cyclopropyl-8-methoxy-7-[4-(piperazin-1-ylmethyl)phenyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione (CID 58426908) is 9-cyclopropyl-8-methoxy-7-[4-(piperazin-1-ylmethyl)phenyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione.
What is the SMILES notation for 9-cyclopropyl-8-methoxy-7-[4-(piperazin-1-ylmethyl)phenyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The canonical SMILES for 9-cyclopropyl-8-methoxy-7-[4-(piperazin-1-ylmethyl)phenyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione is COc1c(-c2ccc(CN3CCNCC3)cc2)ccc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12.
What is the InChIKey of 9-cyclopropyl-8-methoxy-7-[4-(piperazin-1-ylmethyl)phenyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The InChIKey is IKCAWSHXFBPNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-32-23-18(16-4-2-15(3-5-16)14-28-12-10-26-11-13-28)8-9-19-21(23)29(17-6-7-17)25-20(22(19)30)24(31)27-33-25/h2-5,8-9,17,26H,6-7,10-14H2,1H3,(H,27,31).
What are the key properties of 9-cyclopropyl-8-methoxy-7-[4-(piperazin-1-ylmethyl)phenyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
9-cyclopropyl-8-methoxy-7-[4-(piperazin-1-ylmethyl)phenyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione has a molecular weight of 462.58 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopropyl-8-methoxy-7-[4-(piperazin-1-ylmethyl)phenyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione is sourced from PubChem (CID 58426908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).