3-ethyl-19-methyl-7-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one

C32H32N8O3 — CID 11226965

IUPAC3-ethyl-19-methyl-7-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
SMILESCCn1c2ccc(OCC(=O)N3CCN(c4cnccn4)CC3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C32H32N8O3/c1-3-40-25-7-4-19(43-18-27(41)39-12-10-38(11-13-39)26-16-33-8-9-34-26)14-21(25)29-22-15-35-32(42)30(22)28-20(31(29)40)5-6-24-23(28)17-37(2)36-24/h4,7-9,14,16-17H,3,5-6,10-13,15,18H2,1-2H3,(H,35,42)
InChIKeyZIDXLQTVKULAKV-UHFFFAOYSA-N
MW576.66 g/mol
LogP3.07
Rot. Bonds5

About 3-ethyl-19-methyl-7-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one

3-ethyl-19-methyl-7-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one (PubChem CID 11226965) has the molecular formula C32H32N8O3 and a molecular weight of 576.66 g/mol. Its IUPAC name is 3-ethyl-19-methyl-7-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one.

Molecular Properties

Compound Name3-ethyl-19-methyl-7-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
PubChem CID11226965
Molecular FormulaC32H32N8O3
Molecular Weight576.66 g/mol
Exact Mass576.26
IUPAC Name3-ethyl-19-methyl-7-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
SMILESCCn1c2ccc(OCC(=O)N3CCN(c4cnccn4)CC3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C32H32N8O3/c1-3-40-25-7-4-19(43-18-27(41)39-12-10-38(11-13-39)26-16-33-8-9-34-26)14-21(25)29-22-15-35-32(42)30(22)28-20(31(29)40)5-6-24-23(28)17-37(2)36-24/h4,7-9,14,16-17H,3,5-6,10-13,15,18H2,1-2H3,(H,35,42)
InChIKeyZIDXLQTVKULAKV-UHFFFAOYSA-N
XLogP3.07
TPSA110.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.66
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 3-ethyl-19-methyl-7-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one with MolForge

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Related Compounds

2-[(3-ethyl-19-methyl-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl)oxy]-N-(4-piperidin-1-ylphenyl)acetamide
CID 11227095
3-ethyl-7-(2-oxo-2-piperazin-1-ylethoxy)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),18-octaen-14-one
CID 143073607
N-(2,6-dimethylphenyl)-2-[[19-methyl-3-(2-methylpropyl)-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl]oxy]acetamide
CID 11330463
1-(19-methyl-14-oxo-3-propyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl)-3-(4-methylphenyl)urea
CID 46836237
7-(furan-2-carbonyl)-19-methyl-3-(2-methylpropyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
CID 11375010
19-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-7-[1-(propan-2-yloxyamino)ethenyl]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
CID 123188227
7-ethanimidoyl-19-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one;2-methylpropan-2-ol
CID 143073568
2-ethoxy-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
CID 60712299
1-(4-pyrazin-2-ylpiperazin-1-yl)propan-1-one
CID 60715497
2-(3,4-dimethylphenoxy)-1-[4-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 3591699
1-(4-pyrazin-2-ylpiperazin-1-yl)pentan-1-one
CID 143717135
2-(2-methylindol-1-yl)-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
CID 42024048

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-19-methyl-7-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The IUPAC name of 3-ethyl-19-methyl-7-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one (CID 11226965) is 3-ethyl-19-methyl-7-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one.
What is the SMILES notation for 3-ethyl-19-methyl-7-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The canonical SMILES for 3-ethyl-19-methyl-7-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one is CCn1c2ccc(OCC(=O)N3CCN(c4cnccn4)CC3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3.
What is the InChIKey of 3-ethyl-19-methyl-7-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The InChIKey is ZIDXLQTVKULAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N8O3/c1-3-40-25-7-4-19(43-18-27(41)39-12-10-38(11-13-39)26-16-33-8-9-34-26)14-21(25)29-22-15-35-32(42)30(22)28-20(31(29)40)5-6-24-23(28)17-37(2)36-24/h4,7-9,14,16-17H,3,5-6,10-13,15,18H2,1-2H3,(H,35,42).
What are the key properties of 3-ethyl-19-methyl-7-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
3-ethyl-19-methyl-7-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one has a molecular weight of 576.66 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-19-methyl-7-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one is sourced from PubChem (CID 11226965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).