methyl 3-(4-hydroxyphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]butanoate

C24H26N4O5 — CID 58664115

IUPACmethyl 3-(4-hydroxyphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]butanoate
SMILESCOC(=O)C(NC(=O)CCc1nc2cccc3c2n1CCNC3=O)C(C)c1ccc(O)cc1
InChIInChI=1S/C24H26N4O5/c1-14(15-6-8-16(29)9-7-15)21(24(32)33-2)27-20(30)11-10-19-26-18-5-3-4-17-22(18)28(19)13-12-25-23(17)31/h3-9,14,21,29H,10-13H2,1-2H3,(H,25,31)(H,27,30)
InChIKeyUWOUDAULWIJHIT-UHFFFAOYSA-N
MW450.50 g/mol
LogP1.88
Rot. Bonds7

About methyl 3-(4-hydroxyphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]butanoate

methyl 3-(4-hydroxyphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]butanoate (PubChem CID 58664115) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is methyl 3-(4-hydroxyphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-(4-hydroxyphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]butanoate
PubChem CID58664115
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Namemethyl 3-(4-hydroxyphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]butanoate
SMILESCOC(=O)C(NC(=O)CCc1nc2cccc3c2n1CCNC3=O)C(C)c1ccc(O)cc1
InChIInChI=1S/C24H26N4O5/c1-14(15-6-8-16(29)9-7-15)21(24(32)33-2)27-20(30)11-10-19-26-18-5-3-4-17-22(18)28(19)13-12-25-23(17)31/h3-9,14,21,29H,10-13H2,1-2H3,(H,25,31)(H,27,30)
InChIKeyUWOUDAULWIJHIT-UHFFFAOYSA-N
XLogP1.88
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 3-(4-hydroxyphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]butanoate 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

2-{4-[3-(dimethylamino)propoxy]phenyl}-5,6-dihydroimidazo[4,5,1-jk][1,4]benzodiazepin-7(4H)-one
CID 10292240
2-(2-(((S)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamido)methyl)-1H-benzo[d]imidazol-1-yl)acetic acid
CID 10940664
ethyl 2-(2-(((S)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamido)methyl)-1H-benzo[d]imidazol-1-yl)acetate
CID 11125686
2-[4-(Hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 10990023
Ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate
CID 20779947
3-ethyl-2-[hydroxy-(4-hydroxyphenyl)-phenylmethyl]-N-[(2R)-2-hydroxypropyl]benzimidazole-5-carboxamide
CID 118519306
1-benzyl-2-(2-hydroxyphenyl)-N-methylbenzimidazole-4-carboxamide
CID 137189940
3-(2-Hydroxyethyl)-2-[4-(4-hydroxyphenyl)phenyl]-6-methylbenzimidazole-4-carboxylic acid
CID 136065163
methyl 2-[[(2S)-2-[[(2S)-2-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,5-diiodobenzoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetate
CID 16735816
methyl (2S,3S)-2-[[(2S)-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoate
CID 135610975
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoate
CID 135610977
1-(4-Hydroxyphenyl)-8,9-dihydro-2,7,9a-triazabenzo[cd]azulen-6(7h)-one
CID 137315816

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-hydroxyphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]butanoate?
The IUPAC name of methyl 3-(4-hydroxyphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]butanoate (CID 58664115) is methyl 3-(4-hydroxyphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]butanoate.
What is the SMILES notation for methyl 3-(4-hydroxyphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]butanoate?
The canonical SMILES for methyl 3-(4-hydroxyphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]butanoate is COC(=O)C(NC(=O)CCc1nc2cccc3c2n1CCNC3=O)C(C)c1ccc(O)cc1.
What is the InChIKey of methyl 3-(4-hydroxyphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]butanoate?
The InChIKey is UWOUDAULWIJHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5/c1-14(15-6-8-16(29)9-7-15)21(24(32)33-2)27-20(30)11-10-19-26-18-5-3-4-17-22(18)28(19)13-12-25-23(17)31/h3-9,14,21,29H,10-13H2,1-2H3,(H,25,31)(H,27,30).
What are the key properties of methyl 3-(4-hydroxyphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]butanoate?
methyl 3-(4-hydroxyphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]butanoate has a molecular weight of 450.50 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-hydroxyphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]butanoate is sourced from PubChem (CID 58664115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).