[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate

C25H26N2O7 — CID 46828623

IUPAC[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
SMILESCC(C)CCCC(C)NC(=O)COC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H26N2O7/c1-14(2)7-6-8-15(3)26-20(28)13-34-25(31)19-12-11-18-21(22(19)27(32)33)24(30)17-10-5-4-9-16(17)23(18)29/h4-5,9-12,14-15H,6-8,13H2,1-3H3,(H,26,28)
InChIKeyBKPJKPOSWRYEKB-UHFFFAOYSA-N
MW466.49 g/mol
LogP3.86
Rot. Bonds9

About [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate

[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate (PubChem CID 46828623) has the molecular formula C25H26N2O7 and a molecular weight of 466.49 g/mol. Its IUPAC name is [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
PubChem CID46828623
Molecular FormulaC25H26N2O7
Molecular Weight466.49 g/mol
Exact Mass466.17
IUPAC Name[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
SMILESCC(C)CCCC(C)NC(=O)COC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H26N2O7/c1-14(2)7-6-8-15(3)26-20(28)13-34-25(31)19-12-11-18-21(22(19)27(32)33)24(30)17-10-5-4-9-16(17)23(18)29/h4-5,9-12,14-15H,6-8,13H2,1-3H3,(H,26,28)
InChIKeyBKPJKPOSWRYEKB-UHFFFAOYSA-N
XLogP3.86
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(2R)-6-methylheptan-2-yl]amino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 9019974
ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 12756415
[2-(2-methoxyethylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 7694426
[2-(2-bromoanilino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 3638858
(4-methylphenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 7694425
1-nitro-N'-(1-nitro-9,10-dioxoanthracene-2-carbonyl)-9,10-dioxoanthracene-2-carbohydrazide
CID 6115087
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 7754492
[2-oxo-2-(propan-2-ylamino)ethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 7754493
(4-bromophenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 3468193
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 18202474
(4,6-diamino-1,3,5-triazin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 55390026
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 4192753

Frequently Asked Questions

What is the IUPAC name of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate (CID 46828623) is [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate is CC(C)CCCC(C)NC(=O)COC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O.
What is the InChIKey of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is BKPJKPOSWRYEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O7/c1-14(2)7-6-8-15(3)26-20(28)13-34-25(31)19-12-11-18-21(22(19)27(32)33)24(30)17-10-5-4-9-16(17)23(18)29/h4-5,9-12,14-15H,6-8,13H2,1-3H3,(H,26,28).
What are the key properties of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate?
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 466.49 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 46828623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).