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

C27H28N6O3 — CID 143073607

IUPAC3-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
SMILESCCn1c2ccc(OCC(=O)N3CCNCC3)cc2c2c3c(c4c(c21)CCc1[nH]ncc1-4)C(=O)NC3
InChIInChI=1S/C27H28N6O3/c1-2-33-21-6-3-15(36-14-22(34)32-9-7-28-8-10-32)11-17(21)24-19-12-29-27(35)25(19)23-16(26(24)33)4-5-20-18(23)13-30-31-20/h3,6,11,13,28H,2,4-5,7-10,12,14H2,1H3,(H,29,35)(H,30,31)
InChIKeyATXTVULYNUPMFV-UHFFFAOYSA-N
MW484.56 g/mol
LogP2.36
Rot. Bonds4

About 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

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 (PubChem CID 143073607) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID143073607
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Name3-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
SMILESCCn1c2ccc(OCC(=O)N3CCNCC3)cc2c2c3c(c4c(c21)CCc1[nH]ncc1-4)C(=O)NC3
InChIInChI=1S/C27H28N6O3/c1-2-33-21-6-3-15(36-14-22(34)32-9-7-28-8-10-32)11-17(21)24-19-12-29-27(35)25(19)23-16(26(24)33)4-5-20-18(23)13-30-31-20/h3,6,11,13,28H,2,4-5,7-10,12,14H2,1H3,(H,29,35)(H,30,31)
InChIKeyATXTVULYNUPMFV-UHFFFAOYSA-N
XLogP2.36
TPSA104.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
N,N-diethyl-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 11466424
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
3-[3-(4-ethylpiperazin-1-yl)propyl]-7-[(E)-N-methoxy-C-methylcarbonimidoyl]-19-methyl-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 58787623
7-[1-(ethoxyamino)ethenyl]-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
CID 123242558
3-(3-hydroxypropyl)-21-methyl-7-propan-2-yloxy-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one
CID 150489139
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CID 82147640
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CID 46836237
20-(1,3-benzothiazol-2-yloxy)-3-(2-hydroxyethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one
CID 24963461
N,N-dimethyl-3-(2-oxo-2-piperazin-1-ylethoxy)benzamide
CID 28916795
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CID 107313752
2-naphthalen-2-yloxy-1-piperazin-1-ylethanone;hydrochloride
CID 119400066

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c2ccc(OCC(=O)N3CCNCC3)cc2c2c3c(c4c(c21)CCc1[nH]ncc1-4)C(=O)NC3.
What is the InChIKey of 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?
The InChIKey is ATXTVULYNUPMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-2-33-21-6-3-15(36-14-22(34)32-9-7-28-8-10-32)11-17(21)24-19-12-29-27(35)25(19)23-16(26(24)33)4-5-20-18(23)13-30-31-20/h3,6,11,13,28H,2,4-5,7-10,12,14H2,1H3,(H,29,35)(H,30,31).
What are the key properties of 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?
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 has a molecular weight of 484.56 g/mol, XLogP of 2.36, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143073607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).