2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide

C19H26N6O3 — CID 3235699

IUPAC2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
SMILESCCc1nn(CC(=O)NCCN2CCN(C)CC2)c(=O)c2cc3occc3n12
InChIInChI=1S/C19H26N6O3/c1-3-17-21-24(19(27)15-12-16-14(25(15)17)4-11-28-16)13-18(26)20-5-6-23-9-7-22(2)8-10-23/h4,11-12H,3,5-10,13H2,1-2H3,(H,20,26)
InChIKeyASQYZYDEMBRRAC-UHFFFAOYSA-N
MW386.46 g/mol
LogP0.17
Rot. Bonds6

About 2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide

2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide (PubChem CID 3235699) has the molecular formula C19H26N6O3 and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
PubChem CID3235699
Molecular FormulaC19H26N6O3
Molecular Weight386.46 g/mol
Exact Mass386.21
IUPAC Name2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
SMILESCCc1nn(CC(=O)NCCN2CCN(C)CC2)c(=O)c2cc3occc3n12
InChIInChI=1S/C19H26N6O3/c1-3-17-21-24(19(27)15-12-16-14(25(15)17)4-11-28-16)13-18(26)20-5-6-23-9-7-22(2)8-10-23/h4,11-12H,3,5-10,13H2,1-2H3,(H,20,26)
InChIKeyASQYZYDEMBRRAC-UHFFFAOYSA-N
XLogP0.17
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide?
The IUPAC name of 2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide (CID 3235699) is 2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide?
The canonical SMILES for 2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide is CCc1nn(CC(=O)NCCN2CCN(C)CC2)c(=O)c2cc3occc3n12.
What is the InChIKey of 2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide?
The InChIKey is ASQYZYDEMBRRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3/c1-3-17-21-24(19(27)15-12-16-14(25(15)17)4-11-28-16)13-18(26)20-5-6-23-9-7-22(2)8-10-23/h4,11-12H,3,5-10,13H2,1-2H3,(H,20,26).
What are the key properties of 2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide?
2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide has a molecular weight of 386.46 g/mol, XLogP of 0.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide is sourced from PubChem (CID 3235699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).