3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-4-(methylamino)heptan-1-one

C19H38N2O3 — CID 145135263

IUPAC3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-4-(methylamino)heptan-1-one
SMILESCCC(C)C(NC)C(CC(=O)N1CCCC1C(OC)C(C)C)OC
InChIInChI=1S/C19H38N2O3/c1-8-14(4)18(20-5)16(23-6)12-17(22)21-11-9-10-15(21)19(24-7)13(2)3/h13-16,18-20H,8-12H2,1-7H3
InChIKeyGANDFZQZNCVXMD-UHFFFAOYSA-N
MW342.52 g/mol
LogP2.69
Rot. Bonds10

About 3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-4-(methylamino)heptan-1-one

3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-4-(methylamino)heptan-1-one (PubChem CID 145135263) has the molecular formula C19H38N2O3 and a molecular weight of 342.52 g/mol. Its IUPAC name is 3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-4-(methylamino)heptan-1-one.

Molecular Properties

Compound Name3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-4-(methylamino)heptan-1-one
PubChem CID145135263
Molecular FormulaC19H38N2O3
Molecular Weight342.52 g/mol
Exact Mass342.29
IUPAC Name3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-4-(methylamino)heptan-1-one
SMILESCCC(C)C(NC)C(CC(=O)N1CCCC1C(OC)C(C)C)OC
InChIInChI=1S/C19H38N2O3/c1-8-14(4)18(20-5)16(23-6)12-17(22)21-11-9-10-15(21)19(24-7)13(2)3/h13-16,18-20H,8-12H2,1-7H3
InChIKeyGANDFZQZNCVXMD-UHFFFAOYSA-N
XLogP2.69
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.52
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2,4-dimethyl-3-oxohexyl]pyrrolidin-1-yl]-5-methyl-4-(methylamino)heptan-1-one
CID 142049195
2-formamido-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R)-1-methoxy-2-methylpropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methylacetamide
CID 146429268
methyl (2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate
CID 118585334
(2S)-N-[(4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,2,3-trimethylbutanamide
CID 146253583
(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]amino]-N,3-dimethylbutanamide
CID 140608095
(2R,5R)-N-[(3R,4R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide
CID 10055541
(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid
CID 118016269
3-[1-[4-[(2-amino-3-methylbutanoyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid
CID 123664069
3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid
CID 144988697
carbon dioxide;(2S,5S)-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]piperidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide
CID 159112979
(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-4,5-dimethylheptan-1-one
CID 157129833
N-[2-[[(5S)-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide
CID 155398977

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-4-(methylamino)heptan-1-one?
The IUPAC name of 3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-4-(methylamino)heptan-1-one (CID 145135263) is 3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-4-(methylamino)heptan-1-one.
What is the SMILES notation for 3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-4-(methylamino)heptan-1-one?
The canonical SMILES for 3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-4-(methylamino)heptan-1-one is CCC(C)C(NC)C(CC(=O)N1CCCC1C(OC)C(C)C)OC.
What is the InChIKey of 3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-4-(methylamino)heptan-1-one?
The InChIKey is GANDFZQZNCVXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N2O3/c1-8-14(4)18(20-5)16(23-6)12-17(22)21-11-9-10-15(21)19(24-7)13(2)3/h13-16,18-20H,8-12H2,1-7H3.
What are the key properties of 3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-4-(methylamino)heptan-1-one?
3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-4-(methylamino)heptan-1-one has a molecular weight of 342.52 g/mol, XLogP of 2.69, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-4-(methylamino)heptan-1-one is sourced from PubChem (CID 145135263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).