benzaldehyde;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;8-methoxy-10-methyloxecan-2-one;pentan-1-ol

C33H50N2O10 — CID 145114961

IUPACbenzaldehyde;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;8-methoxy-10-methyloxecan-2-one;pentan-1-ol
SMILESCCCCCO.COC1CCCCCC(=O)OC(C)C1.COc1ccnc(C(N)=O)c1OCOC(C)=O.O=Cc1ccccc1
InChIInChI=1S/C11H20O3.C10H12N2O5.C7H6O.C5H12O/c1-9-8-10(13-2)6-4-3-5-7-11(12)14-9;1-6(13)16-5-17-9-7(15-2)3-4-12-8(9)10(11)14;8-6-7-4-2-1-3-5-7;1-2-3-4-5-6/h9-10H,3-8H2,1-2H3;3-4H,5H2,1-2H3,(H2,11,14);1-6H;6H,2-5H2,1H3
InChIKeyAABAWKLXDSYWGH-UHFFFAOYSA-N
MW634.77 g/mol
LogP5.04
Rot. Bonds10

About benzaldehyde;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;8-methoxy-10-methyloxecan-2-one;pentan-1-ol

benzaldehyde;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;8-methoxy-10-methyloxecan-2-one;pentan-1-ol (PubChem CID 145114961) has the molecular formula C33H50N2O10 and a molecular weight of 634.77 g/mol. Its IUPAC name is benzaldehyde;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;8-methoxy-10-methyloxecan-2-one;pentan-1-ol.

Molecular Properties

Compound Namebenzaldehyde;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;8-methoxy-10-methyloxecan-2-one;pentan-1-ol
PubChem CID145114961
Molecular FormulaC33H50N2O10
Molecular Weight634.77 g/mol
Exact Mass634.35
IUPAC Namebenzaldehyde;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;8-methoxy-10-methyloxecan-2-one;pentan-1-ol
SMILESCCCCCO.COC1CCCCCC(=O)OC(C)C1.COc1ccnc(C(N)=O)c1OCOC(C)=O.O=Cc1ccccc1
InChIInChI=1S/C11H20O3.C10H12N2O5.C7H6O.C5H12O/c1-9-8-10(13-2)6-4-3-5-7-11(12)14-9;1-6(13)16-5-17-9-7(15-2)3-4-12-8(9)10(11)14;8-6-7-4-2-1-3-5-7;1-2-3-4-5-6/h9-10H,3-8H2,1-2H3;3-4H,5H2,1-2H3,(H2,11,14);1-6H;6H,2-5H2,1H3
InChIKeyAABAWKLXDSYWGH-UHFFFAOYSA-N
XLogP5.04
TPSA173.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500634.77
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3S,6S,7R,8R)-8-Benzyl-3-(3-((isobutyryloxy)methoxy)-4-methoxypicolinamido)-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl isobutyrate
CID 51039126
[(3S,6S,7R,8R)-8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 468590
[(3S,6S,7R,8R)-8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate
CID 11145840
[(3S,6S,7R,8R)-8-butyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 11733538
Fenpicoxamid-phenol
CID 9914433
Fenpicoxamid metabolite (X12335723)
CID 90269938
[8-benzyl-3-[(3-hydroxy-4-methoxy-pyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (Z)-2-methylbut-2-enoate
CID 6474917
[(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 15452498
[(3S,6S,7R,8R)-8-benzyl-3-[(3,4-dimethoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 44387684
UK-2D
CID 468593
UK-2C
CID 468594
UK-2B
CID 6531176

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;8-methoxy-10-methyloxecan-2-one;pentan-1-ol?
The IUPAC name of benzaldehyde;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;8-methoxy-10-methyloxecan-2-one;pentan-1-ol (CID 145114961) is benzaldehyde;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;8-methoxy-10-methyloxecan-2-one;pentan-1-ol.
What is the SMILES notation for benzaldehyde;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;8-methoxy-10-methyloxecan-2-one;pentan-1-ol?
The canonical SMILES for benzaldehyde;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;8-methoxy-10-methyloxecan-2-one;pentan-1-ol is CCCCCO.COC1CCCCCC(=O)OC(C)C1.COc1ccnc(C(N)=O)c1OCOC(C)=O.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;8-methoxy-10-methyloxecan-2-one;pentan-1-ol?
The InChIKey is AABAWKLXDSYWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3.C10H12N2O5.C7H6O.C5H12O/c1-9-8-10(13-2)6-4-3-5-7-11(12)14-9;1-6(13)16-5-17-9-7(15-2)3-4-12-8(9)10(11)14;8-6-7-4-2-1-3-5-7;1-2-3-4-5-6/h9-10H,3-8H2,1-2H3;3-4H,5H2,1-2H3,(H2,11,14);1-6H;6H,2-5H2,1H3.
What are the key properties of benzaldehyde;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;8-methoxy-10-methyloxecan-2-one;pentan-1-ol?
benzaldehyde;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;8-methoxy-10-methyloxecan-2-one;pentan-1-ol has a molecular weight of 634.77 g/mol, XLogP of 5.04, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;8-methoxy-10-methyloxecan-2-one;pentan-1-ol is sourced from PubChem (CID 145114961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).