3-methoxy-3-[1-[3-methoxy-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]-2-methylpropanal

C19H36N2O4 — CID 123407830

IUPAC3-methoxy-3-[1-[3-methoxy-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]-2-methylpropanal
SMILESCCC(C)C(NC)C(CC(=O)N1CCCC1C(OC)C(C)C=O)OC
InChIInChI=1S/C19H36N2O4/c1-7-13(2)18(20-4)16(24-5)11-17(23)21-10-8-9-15(21)19(25-6)14(3)12-22/h12-16,18-20H,7-11H2,1-6H3
InChIKeyIBKFXNCQVJKBGM-UHFFFAOYSA-N
MW356.51 g/mol
LogP1.87
Rot. Bonds11

About 3-methoxy-3-[1-[3-methoxy-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]-2-methylpropanal

3-methoxy-3-[1-[3-methoxy-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]-2-methylpropanal (PubChem CID 123407830) has the molecular formula C19H36N2O4 and a molecular weight of 356.51 g/mol. Its IUPAC name is 3-methoxy-3-[1-[3-methoxy-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]-2-methylpropanal.

Molecular Properties

Compound Name3-methoxy-3-[1-[3-methoxy-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]-2-methylpropanal
PubChem CID123407830
Molecular FormulaC19H36N2O4
Molecular Weight356.51 g/mol
Exact Mass356.27
IUPAC Name3-methoxy-3-[1-[3-methoxy-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]-2-methylpropanal
SMILESCCC(C)C(NC)C(CC(=O)N1CCCC1C(OC)C(C)C=O)OC
InChIInChI=1S/C19H36N2O4/c1-7-13(2)18(20-4)16(24-5)11-17(23)21-10-8-9-15(21)19(25-6)14(3)12-22/h12-16,18-20H,7-11H2,1-6H3
InChIKeyIBKFXNCQVJKBGM-UHFFFAOYSA-N
XLogP1.87
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-N-hydroxy-4-methylpentanamide
CID 72201583
N-ethyl-3-(1-fluoropyrrolidin-2-yl)-3-methoxy-2-methylpropanamide
CID 168957805
Fluoro 3-methoxy-3-[1-[3-methoxy-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]-2-methylpropanoate
CID 169183615
N-(7-amino-7-oxoheptyl)-N-fluoro-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide
CID 142398729
4-(Dimethylamino)-1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxy-5-methylheptan-1-one
CID 145134951
N-[1-(4-fluoro-2-methylpyrrolidin-1-yl)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-formamido-N-methylacetamide
CID 145135099
N-[2-[[1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-propan-2-ylpentanamide
CID 145135127
3-[4-fluoro-1-(3-methoxy-4,5-dimethylheptanoyl)pyrrolidin-2-yl]-3-methoxy-N,2-dimethylpropanamide
CID 145135171
N-(2-fluoroethyl)-3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanamide
CID 172288767
N-(2-fluoroethyl)-3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanamide
CID 172288781
N-[2-[[1-[2-[3-(2-fluoroethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(sulfanylamino)butanamide
CID 172288792
tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-(2-morpholin-4-ylethylamino)-3-oxopropyl]pyrrolidine-1-carboxylate
CID 12066439

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-[1-[3-methoxy-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]-2-methylpropanal?
The IUPAC name of 3-methoxy-3-[1-[3-methoxy-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]-2-methylpropanal (CID 123407830) is 3-methoxy-3-[1-[3-methoxy-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]-2-methylpropanal.
What is the SMILES notation for 3-methoxy-3-[1-[3-methoxy-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]-2-methylpropanal?
The canonical SMILES for 3-methoxy-3-[1-[3-methoxy-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]-2-methylpropanal is CCC(C)C(NC)C(CC(=O)N1CCCC1C(OC)C(C)C=O)OC.
What is the InChIKey of 3-methoxy-3-[1-[3-methoxy-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]-2-methylpropanal?
The InChIKey is IBKFXNCQVJKBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2O4/c1-7-13(2)18(20-4)16(24-5)11-17(23)21-10-8-9-15(21)19(25-6)14(3)12-22/h12-16,18-20H,7-11H2,1-6H3.
What are the key properties of 3-methoxy-3-[1-[3-methoxy-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]-2-methylpropanal?
3-methoxy-3-[1-[3-methoxy-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]-2-methylpropanal has a molecular weight of 356.51 g/mol, XLogP of 1.87, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-[1-[3-methoxy-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]-2-methylpropanal is sourced from PubChem (CID 123407830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).