[3-[[3-(2-bromopropanoyloxy)-4-methylpyridine-2-carbonyl]amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate

C24H31BrN2O9 — CID 20636700

IUPAC[3-[[3-(2-bromopropanoyloxy)-4-methylpyridine-2-carbonyl]amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
SMILESCCC1C(=O)OCC(NC(=O)c2nccc(C)c2OC(=O)C(C)Br)C(=O)OC(C)C1OC(=O)C(C)C
InChIInChI=1S/C24H31BrN2O9/c1-7-15-19(36-21(29)11(2)3)14(6)34-24(32)16(10-33-23(15)31)27-20(28)17-18(12(4)8-9-26-17)35-22(30)13(5)25/h8-9,11,13-16,19H,7,10H2,1-6H3,(H,27,28)
InChIKeyHHHICCQARVJIDO-UHFFFAOYSA-N
MW571.42 g/mol
LogP2.26
Rot. Bonds7

About [3-[[3-(2-bromopropanoyloxy)-4-methylpyridine-2-carbonyl]amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate

[3-[[3-(2-bromopropanoyloxy)-4-methylpyridine-2-carbonyl]amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (PubChem CID 20636700) has the molecular formula C24H31BrN2O9 and a molecular weight of 571.42 g/mol. Its IUPAC name is [3-[[3-(2-bromopropanoyloxy)-4-methylpyridine-2-carbonyl]amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[3-[[3-(2-bromopropanoyloxy)-4-methylpyridine-2-carbonyl]amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
PubChem CID20636700
Molecular FormulaC24H31BrN2O9
Molecular Weight571.42 g/mol
Exact Mass570.12
IUPAC Name[3-[[3-(2-bromopropanoyloxy)-4-methylpyridine-2-carbonyl]amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
SMILESCCC1C(=O)OCC(NC(=O)c2nccc(C)c2OC(=O)C(C)Br)C(=O)OC(C)C1OC(=O)C(C)C
InChIInChI=1S/C24H31BrN2O9/c1-7-15-19(36-21(29)11(2)3)14(6)34-24(32)16(10-33-23(15)31)27-20(28)17-18(12(4)8-9-26-17)35-22(30)13(5)25/h8-9,11,13-16,19H,7,10H2,1-6H3,(H,27,28)
InChIKeyHHHICCQARVJIDO-UHFFFAOYSA-N
XLogP2.26
TPSA147.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.42
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [3-[[3-(2-bromopropanoyloxy)-4-methylpyridine-2-carbonyl]amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate with MolForge

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Related Compounds

[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] butanoate
CID 20636677
[(3S,6S,7R,8R)-3-[[3-(3-cyclopropylpropanoyloxy)-4-methylpyridine-2-carbonyl]amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 59036861
[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 2-ethylhexanoate
CID 20636652
[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] cyclohexanecarboxylate
CID 20636679
[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 4-chlorobutanoate
CID 20636708
[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 4-propylbenzoate
CID 20636672
[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 3,4-dichlorobenzoate
CID 20636659
[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 2,5-dichloropyridine-3-carboxylate
CID 20636647
[(3S,6S,7R,8R)-3-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 59040220
[(3S,6S,7R,8R)-8-benzyl-3-[[4-methoxy-3-(2-phenylacetyl)oxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 59653333
[8-benzyl-3-[[3-(ethoxycarbonyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 20761379
[2-[[7-(cyclohexylmethyl)-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 123594000

Frequently Asked Questions

What is the IUPAC name of [3-[[3-(2-bromopropanoyloxy)-4-methylpyridine-2-carbonyl]amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
The IUPAC name of [3-[[3-(2-bromopropanoyloxy)-4-methylpyridine-2-carbonyl]amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (CID 20636700) is [3-[[3-(2-bromopropanoyloxy)-4-methylpyridine-2-carbonyl]amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate.
What is the SMILES notation for [3-[[3-(2-bromopropanoyloxy)-4-methylpyridine-2-carbonyl]amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
The canonical SMILES for [3-[[3-(2-bromopropanoyloxy)-4-methylpyridine-2-carbonyl]amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate is CCC1C(=O)OCC(NC(=O)c2nccc(C)c2OC(=O)C(C)Br)C(=O)OC(C)C1OC(=O)C(C)C.
What is the InChIKey of [3-[[3-(2-bromopropanoyloxy)-4-methylpyridine-2-carbonyl]amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
The InChIKey is HHHICCQARVJIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN2O9/c1-7-15-19(36-21(29)11(2)3)14(6)34-24(32)16(10-33-23(15)31)27-20(28)17-18(12(4)8-9-26-17)35-22(30)13(5)25/h8-9,11,13-16,19H,7,10H2,1-6H3,(H,27,28).
What are the key properties of [3-[[3-(2-bromopropanoyloxy)-4-methylpyridine-2-carbonyl]amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
[3-[[3-(2-bromopropanoyloxy)-4-methylpyridine-2-carbonyl]amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate has a molecular weight of 571.42 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-(2-bromopropanoyloxy)-4-methylpyridine-2-carbonyl]amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate is sourced from PubChem (CID 20636700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).