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

C23H23N2O5+ — CID 8742447

IUPACmethyl 1-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](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)/p+1
InChIKeyQHOXAKYEKUUWFG-UHFFFAOYSA-O
MW407.45 g/mol
LogP0.87
Rot. Bonds4

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

methyl 1-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (PubChem CID 8742447) has the molecular formula C23H23N2O5+ and a molecular weight of 407.45 g/mol. Its IUPAC name is methyl 1-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
PubChem CID8742447
Molecular FormulaC23H23N2O5+
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Namemethyl 1-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](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)/p+1
InChIKeyQHOXAKYEKUUWFG-UHFFFAOYSA-O
XLogP0.87
TPSA93.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 1-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate with MolForge

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Related Compounds

methyl 1-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8742448
methyl 1-[2-(2-methylsulfonylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8754732
methyl 1-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8555347
methyl N-(9,10-dioxoanthracen-1-yl)carbamate
CID 4161864
methyl 1-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742588
methyl 1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 7986996
methyl 1-[2-(4-tert-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742170
ethyl 1-[2-(2-ethylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931245
2-bromo-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 24884684
methyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8741823
methyl 1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 2442356
N-(9,10-dioxoanthracen-1-yl)-2-piperidin-1-ylacetamide
CID 3849711

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of methyl 1-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (CID 8742447) is methyl 1-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for methyl 1-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is COC(=O)C1CC[NH+](CC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)CC1.
What is the InChIKey of methyl 1-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is QHOXAKYEKUUWFG-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of methyl 1-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
methyl 1-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 407.45 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8742447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).