[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate

C25H17N5O5 — CID 42979596

IUPAC[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
SMILESCC(OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H17N5O5/c1-14(35-25(34)15-6-9-17(10-7-15)30-13-26-28-29-30)24(33)27-16-8-11-20-21(12-16)23(32)19-5-3-2-4-18(19)22(20)31/h2-14H,1H3,(H,27,33)
InChIKeyWYWJWAUTSZIJFJ-UHFFFAOYSA-N
MW467.44 g/mol
LogP2.62
Rot. Bonds5

About [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate

[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate (PubChem CID 42979596) has the molecular formula C25H17N5O5 and a molecular weight of 467.44 g/mol. Its IUPAC name is [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
PubChem CID42979596
Molecular FormulaC25H17N5O5
Molecular Weight467.44 g/mol
Exact Mass467.12
IUPAC Name[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
SMILESCC(OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H17N5O5/c1-14(35-25(34)15-6-9-17(10-7-15)30-13-26-28-29-30)24(33)27-16-8-11-20-21(12-16)23(32)19-5-3-2-4-18(19)22(20)31/h2-14H,1H3,(H,27,33)
InChIKeyWYWJWAUTSZIJFJ-UHFFFAOYSA-N
XLogP2.62
TPSA133.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate 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

[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 2668604
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 7500748
[(2S)-1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 41153030
[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 8953144
(1-anilino-1-oxopropan-2-yl) 3-(tetrazol-1-yl)benzoate
CID 18081042
[(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 8759898
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 7500770
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 2669049
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 8953179
[(2R)-1-(4-tert-butylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate
CID 41194315
[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 25347081
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 25377845

Frequently Asked Questions

What is the IUPAC name of [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate?
The IUPAC name of [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate (CID 42979596) is [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate is CC(OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate?
The InChIKey is WYWJWAUTSZIJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N5O5/c1-14(35-25(34)15-6-9-17(10-7-15)30-13-26-28-29-30)24(33)27-16-8-11-20-21(12-16)23(32)19-5-3-2-4-18(19)22(20)31/h2-14H,1H3,(H,27,33).
What are the key properties of [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate?
[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate has a molecular weight of 467.44 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 42979596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).