[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2-(dimethylamino)acetate;hydrochloride

C27H29ClN4O6 — CID 166457736

IUPAC[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2-(dimethylamino)acetate;hydrochloride
SMILESCC(=O)c1ccc(-n2c(=O)n3n(c2=O)C2C(=CC3)C(C)(C)Oc3cc(OC(=O)CN(C)C)ccc32)cc1.Cl
InChIInChI=1S/C27H28N4O6.ClH/c1-16(32)17-6-8-18(9-7-17)30-25(34)29-13-12-21-24(31(29)26(30)35)20-11-10-19(36-23(33)15-28(4)5)14-22(20)37-27(21,2)3;/h6-12,14,24H,13,15H2,1-5H3;1H
InChIKeyTYOKKEWVWYXVSQ-UHFFFAOYSA-N
MW541.00 g/mol
LogP2.59
Rot. Bonds5

About [15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2-(dimethylamino)acetate;hydrochloride

[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2-(dimethylamino)acetate;hydrochloride (PubChem CID 166457736) has the molecular formula C27H29ClN4O6 and a molecular weight of 541.00 g/mol. Its IUPAC name is [15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2-(dimethylamino)acetate;hydrochloride.

Molecular Properties

Compound Name[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2-(dimethylamino)acetate;hydrochloride
PubChem CID166457736
Molecular FormulaC27H29ClN4O6
Molecular Weight541.00 g/mol
Exact Mass540.18
IUPAC Name[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2-(dimethylamino)acetate;hydrochloride
SMILESCC(=O)c1ccc(-n2c(=O)n3n(c2=O)C2C(=CC3)C(C)(C)Oc3cc(OC(=O)CN(C)C)ccc32)cc1.Cl
InChIInChI=1S/C27H28N4O6.ClH/c1-16(32)17-6-8-18(9-7-17)30-25(34)29-13-12-21-24(31(29)26(30)35)20-11-10-19(36-23(33)15-28(4)5)14-22(20)37-27(21,2)3;/h6-12,14,24H,13,15H2,1-5H3;1H
InChIKeyTYOKKEWVWYXVSQ-UHFFFAOYSA-N
XLogP2.59
TPSA104.77 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.00
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2-(dimethylamino)acetate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

O-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]] N,N-dimethylcarbamothioate
CID 166457536
[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2,2-dimethylpropanoate
CID 166457567
(2S)-2-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]oxycarbonyl-methylamino]propanoic acid
CID 166457625
[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2-amino-3-methylbutanoate
CID 174236767
[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] piperazine-1-carboxylate
CID 166457509
4-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]oxy]-2-(dimethylamino)butanoic acid;hydrochloride
CID 171482799
4-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]oxy]-2-(dimethylamino)butanoic acid
CID 171482800
[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] (2S)-2-acetamido-5-amino-5-oxopentanoate
CID 171472126
[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2,2-dimethylpiperazine-1-carboxylate
CID 166457516
15-(4-acetylphenyl)-5-(diethoxyphosphorylmethoxy)-9,9-dimethyl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione
CID 166457565
15-(4-acetylphenyl)-9,9-dimethyl-5-pyrrolidin-1-yl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione
CID 166457556
[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid
CID 174236766

Frequently Asked Questions

What is the IUPAC name of [15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2-(dimethylamino)acetate;hydrochloride?
The IUPAC name of [15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2-(dimethylamino)acetate;hydrochloride (CID 166457736) is [15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2-(dimethylamino)acetate;hydrochloride.
What is the SMILES notation for [15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2-(dimethylamino)acetate;hydrochloride?
The canonical SMILES for [15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2-(dimethylamino)acetate;hydrochloride is CC(=O)c1ccc(-n2c(=O)n3n(c2=O)C2C(=CC3)C(C)(C)Oc3cc(OC(=O)CN(C)C)ccc32)cc1.Cl.
What is the InChIKey of [15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2-(dimethylamino)acetate;hydrochloride?
The InChIKey is TYOKKEWVWYXVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O6.ClH/c1-16(32)17-6-8-18(9-7-17)30-25(34)29-13-12-21-24(31(29)26(30)35)20-11-10-19(36-23(33)15-28(4)5)14-22(20)37-27(21,2)3;/h6-12,14,24H,13,15H2,1-5H3;1H.
What are the key properties of [15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2-(dimethylamino)acetate;hydrochloride?
[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2-(dimethylamino)acetate;hydrochloride has a molecular weight of 541.00 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2-(dimethylamino)acetate;hydrochloride is sourced from PubChem (CID 166457736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).