methyl 1-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]piperidine-4-carboxylate

C23H22N2O5 — CID 8742448

IUPACmethyl 1-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)CC1
InChIInChI=1S/C23H22N2O5/c1-30-23(29)14-9-11-25(12-10-14)13-19(26)24-18-8-4-7-17-20(18)22(28)16-6-3-2-5-15(16)21(17)27/h2-8,14H,9-13H2,1H3,(H,24,26)
InChIKeyQHOXAKYEKUUWFG-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.29
Rot. Bonds4

About methyl 1-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]piperidine-4-carboxylate

methyl 1-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 8742448) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is methyl 1-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
PubChem CID8742448
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Namemethyl 1-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)CC1
InChIInChI=1S/C23H22N2O5/c1-30-23(29)14-9-11-25(12-10-14)13-19(26)24-18-8-4-7-17-20(18)22(28)16-6-3-2-5-15(16)21(17)27/h2-8,14H,9-13H2,1H3,(H,24,26)
InChIKeyQHOXAKYEKUUWFG-UHFFFAOYSA-N
XLogP2.29
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(9,10-dioxoanthracen-1-yl)-2-piperidin-1-ylacetamide
CID 3849711
methyl 1-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742447
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 11940771
2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 8930746
methyl 1-[2-(2-chloroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 47287034
methyl N-(9,10-dioxoanthracen-1-yl)carbamate
CID 4161864
methyl 1-[2-(4-tert-butylanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 8742171
methyl 1-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]piperidine-4-carboxylate
CID 8742230
methyl 1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 8742254
methyl 1-[2-(2-cyanoanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 112731411
ethyl 1-[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]piperidine-4-carboxylate
CID 8931532
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 55372469

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]piperidine-4-carboxylate (CID 8742448) is methyl 1-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]piperidine-4-carboxylate is COC(=O)C1CCN(CC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)CC1.
What is the InChIKey of methyl 1-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is QHOXAKYEKUUWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-30-23(29)14-9-11-25(12-10-14)13-19(26)24-18-8-4-7-17-20(18)22(28)16-6-3-2-5-15(16)21(17)27/h2-8,14H,9-13H2,1H3,(H,24,26).
What are the key properties of methyl 1-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]piperidine-4-carboxylate?
methyl 1-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 8742448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).