3-[4-[(15Z)-6-bromo-2-oxa-10-azatricyclo[9.6.0.03,8]heptadeca-1(11),3(8),4,6,9,12,15-heptaen-9-yl]piperazin-1-yl]-2,2-dimethylpropanoic acid;ethane

C26H34BrN3O3 — CID 143205917

IUPAC3-[4-[(15Z)-6-bromo-2-oxa-10-azatricyclo[9.6.0.03,8]heptadeca-1(11),3(8),4,6,9,12,15-heptaen-9-yl]piperazin-1-yl]-2,2-dimethylpropanoic acid;ethane
SMILESCC.CC(C)(CN1CCN(C2=NC3=C(C/C=C\CC=C3)Oc3ccc(Br)cc32)CC1)C(=O)O
InChIInChI=1S/C24H28BrN3O3.C2H6/c1-24(2,23(29)30)16-27-11-13-28(14-12-27)22-18-15-17(25)9-10-20(18)31-21-8-6-4-3-5-7-19(21)26-22;1-2/h4-7,9-10,15H,3,8,11-14,16H2,1-2H3,(H,29,30);1-2H3/b6-4-,7-5?;
InChIKeyQMABUTNPBKLWAM-UCMFYHICSA-N
MW516.48 g/mol
LogP5.46
Rot. Bonds3

About 3-[4-[(15Z)-6-bromo-2-oxa-10-azatricyclo[9.6.0.03,8]heptadeca-1(11),3(8),4,6,9,12,15-heptaen-9-yl]piperazin-1-yl]-2,2-dimethylpropanoic acid;ethane

3-[4-[(15Z)-6-bromo-2-oxa-10-azatricyclo[9.6.0.03,8]heptadeca-1(11),3(8),4,6,9,12,15-heptaen-9-yl]piperazin-1-yl]-2,2-dimethylpropanoic acid;ethane (PubChem CID 143205917) has the molecular formula C26H34BrN3O3 and a molecular weight of 516.48 g/mol. Its IUPAC name is 3-[4-[(15Z)-6-bromo-2-oxa-10-azatricyclo[9.6.0.03,8]heptadeca-1(11),3(8),4,6,9,12,15-heptaen-9-yl]piperazin-1-yl]-2,2-dimethylpropanoic acid;ethane.

Molecular Properties

Compound Name3-[4-[(15Z)-6-bromo-2-oxa-10-azatricyclo[9.6.0.03,8]heptadeca-1(11),3(8),4,6,9,12,15-heptaen-9-yl]piperazin-1-yl]-2,2-dimethylpropanoic acid;ethane
PubChem CID143205917
Molecular FormulaC26H34BrN3O3
Molecular Weight516.48 g/mol
Exact Mass515.18
IUPAC Name3-[4-[(15Z)-6-bromo-2-oxa-10-azatricyclo[9.6.0.03,8]heptadeca-1(11),3(8),4,6,9,12,15-heptaen-9-yl]piperazin-1-yl]-2,2-dimethylpropanoic acid;ethane
SMILESCC.CC(C)(CN1CCN(C2=NC3=C(C/C=C\CC=C3)Oc3ccc(Br)cc32)CC1)C(=O)O
InChIInChI=1S/C24H28BrN3O3.C2H6/c1-24(2,23(29)30)16-27-11-13-28(14-12-27)22-18-15-17(25)9-10-20(18)31-21-8-6-4-3-5-7-19(21)26-22;1-2/h4-7,9-10,15H,3,8,11-14,16H2,1-2H3,(H,29,30);1-2H3/b6-4-,7-5?;
InChIKeyQMABUTNPBKLWAM-UCMFYHICSA-N
XLogP5.46
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.48
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[4-[(15Z)-6-bromo-2-oxa-10-azatricyclo[9.6.0.03,8]heptadeca-1(11),3(8),4,6,9,12,15-heptaen-9-yl]piperazin-1-yl]-2,2-dimethylpropanoic acid;ethane with MolForge

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Related Compounds

3-[4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 11675644
4-[4-(3-bromo-9-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2,2-dimethylbutanoic acid
CID 58613254
3-[4-(7-bromo-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 135523921
3-[4-(7-bromo-2-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 135523870
3-[4-(3-ethenyl-7-methoxy-1,4-benzoxazepin-5-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 143205900
3-[4-(3,7-dibromo-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 135523926
3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 22687094
4-[4-(2,8-dimethylthieno[2,3-b][1,5]benzoxazepin-4-yl)piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 90224875
3-[4-(3-methoxyphenyl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 62272663
2,2-dimethyl-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid
CID 62270105
3-(azetidin-1-yl)-2,2-dimethylpropanoic acid
CID 66588470
8-bromo-6-(1,5-diazocan-1-yl)benzo[b][1,4]benzoxazepine
CID 143306427

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(15Z)-6-bromo-2-oxa-10-azatricyclo[9.6.0.03,8]heptadeca-1(11),3(8),4,6,9,12,15-heptaen-9-yl]piperazin-1-yl]-2,2-dimethylpropanoic acid;ethane?
The IUPAC name of 3-[4-[(15Z)-6-bromo-2-oxa-10-azatricyclo[9.6.0.03,8]heptadeca-1(11),3(8),4,6,9,12,15-heptaen-9-yl]piperazin-1-yl]-2,2-dimethylpropanoic acid;ethane (CID 143205917) is 3-[4-[(15Z)-6-bromo-2-oxa-10-azatricyclo[9.6.0.03,8]heptadeca-1(11),3(8),4,6,9,12,15-heptaen-9-yl]piperazin-1-yl]-2,2-dimethylpropanoic acid;ethane.
What is the SMILES notation for 3-[4-[(15Z)-6-bromo-2-oxa-10-azatricyclo[9.6.0.03,8]heptadeca-1(11),3(8),4,6,9,12,15-heptaen-9-yl]piperazin-1-yl]-2,2-dimethylpropanoic acid;ethane?
The canonical SMILES for 3-[4-[(15Z)-6-bromo-2-oxa-10-azatricyclo[9.6.0.03,8]heptadeca-1(11),3(8),4,6,9,12,15-heptaen-9-yl]piperazin-1-yl]-2,2-dimethylpropanoic acid;ethane is CC.CC(C)(CN1CCN(C2=NC3=C(C/C=C\CC=C3)Oc3ccc(Br)cc32)CC1)C(=O)O.
What is the InChIKey of 3-[4-[(15Z)-6-bromo-2-oxa-10-azatricyclo[9.6.0.03,8]heptadeca-1(11),3(8),4,6,9,12,15-heptaen-9-yl]piperazin-1-yl]-2,2-dimethylpropanoic acid;ethane?
The InChIKey is QMABUTNPBKLWAM-UCMFYHICSA-N. The full InChI is InChI=1S/C24H28BrN3O3.C2H6/c1-24(2,23(29)30)16-27-11-13-28(14-12-27)22-18-15-17(25)9-10-20(18)31-21-8-6-4-3-5-7-19(21)26-22;1-2/h4-7,9-10,15H,3,8,11-14,16H2,1-2H3,(H,29,30);1-2H3/b6-4-,7-5?;.
What are the key properties of 3-[4-[(15Z)-6-bromo-2-oxa-10-azatricyclo[9.6.0.03,8]heptadeca-1(11),3(8),4,6,9,12,15-heptaen-9-yl]piperazin-1-yl]-2,2-dimethylpropanoic acid;ethane?
3-[4-[(15Z)-6-bromo-2-oxa-10-azatricyclo[9.6.0.03,8]heptadeca-1(11),3(8),4,6,9,12,15-heptaen-9-yl]piperazin-1-yl]-2,2-dimethylpropanoic acid;ethane has a molecular weight of 516.48 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(15Z)-6-bromo-2-oxa-10-azatricyclo[9.6.0.03,8]heptadeca-1(11),3(8),4,6,9,12,15-heptaen-9-yl]piperazin-1-yl]-2,2-dimethylpropanoic acid;ethane is sourced from PubChem (CID 143205917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).