(3S)-9-methyl-3-(methylamino)-7-(3-phenylpropyl)-1,5-dioxonan-2-one

C18H27NO3 — CID 144995839

IUPAC(3S)-9-methyl-3-(methylamino)-7-(3-phenylpropyl)-1,5-dioxonan-2-one
SMILESCN[C@H]1COCC(CCCc2ccccc2)CC(C)OC1=O
InChIInChI=1S/C18H27NO3/c1-14-11-16(10-6-9-15-7-4-3-5-8-15)12-21-13-17(19-2)18(20)22-14/h3-5,7-8,14,16-17,19H,6,9-13H2,1-2H3/t14?,16?,17-/m0/s1
InChIKeyXIKSFRMVVVVTOL-PREGVCBESA-N
MW305.42 g/mol
LogP2.57
Rot. Bonds5

About (3S)-9-methyl-3-(methylamino)-7-(3-phenylpropyl)-1,5-dioxonan-2-one

(3S)-9-methyl-3-(methylamino)-7-(3-phenylpropyl)-1,5-dioxonan-2-one (PubChem CID 144995839) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is (3S)-9-methyl-3-(methylamino)-7-(3-phenylpropyl)-1,5-dioxonan-2-one.

Molecular Properties

Compound Name(3S)-9-methyl-3-(methylamino)-7-(3-phenylpropyl)-1,5-dioxonan-2-one
PubChem CID144995839
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name(3S)-9-methyl-3-(methylamino)-7-(3-phenylpropyl)-1,5-dioxonan-2-one
SMILESCN[C@H]1COCC(CCCc2ccccc2)CC(C)OC1=O
InChIInChI=1S/C18H27NO3/c1-14-11-16(10-6-9-15-7-4-3-5-8-15)12-21-13-17(19-2)18(20)22-14/h3-5,7-8,14,16-17,19H,6,9-13H2,1-2H3/t14?,16?,17-/m0/s1
InChIKeyXIKSFRMVVVVTOL-PREGVCBESA-N
XLogP2.57
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-9-methyl-3-(methylamino)-7-(3-phenylpropyl)-1,5-dioxonan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-(3-phenylpropyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 144995923
benzyl N-[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamate
CID 144995887
[4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-(2-phenylethyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl] acetate;4-methylphenol
CID 144822104
(3S,5R)-5-methyl-3-[3-(2-phenylethoxymethyl)anilino]oxolan-2-one
CID 96531230
[2-[[(3S)-7-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 144995870
tert-butyl N-[(3S)-8-benzyl-10-methyl-2-oxo-1,5-dioxecan-3-yl]carbamate
CID 145114959
(3S)-9-methyl-3-(methylamino)-7-propyloxonan-2-one
CID 144957279
tert-butyl N-[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamate
CID 144995857
3-hydroxy-4-methoxy-N-[(3S)-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]pyridine-2-carboxamide;toluene
CID 144995844
(3S)-3-(3-phenylpropylamino)oxetan-2-one
CID 134151939
(3S,5R)-3-benzylsulfanyl-5-methyloxolan-2-one
CID 95154271
4-[4-[(5S)-2-oxo-5-(3-phenylpropyl)-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one
CID 158701330

Frequently Asked Questions

What is the IUPAC name of (3S)-9-methyl-3-(methylamino)-7-(3-phenylpropyl)-1,5-dioxonan-2-one?
The IUPAC name of (3S)-9-methyl-3-(methylamino)-7-(3-phenylpropyl)-1,5-dioxonan-2-one (CID 144995839) is (3S)-9-methyl-3-(methylamino)-7-(3-phenylpropyl)-1,5-dioxonan-2-one.
What is the SMILES notation for (3S)-9-methyl-3-(methylamino)-7-(3-phenylpropyl)-1,5-dioxonan-2-one?
The canonical SMILES for (3S)-9-methyl-3-(methylamino)-7-(3-phenylpropyl)-1,5-dioxonan-2-one is CN[C@H]1COCC(CCCc2ccccc2)CC(C)OC1=O.
What is the InChIKey of (3S)-9-methyl-3-(methylamino)-7-(3-phenylpropyl)-1,5-dioxonan-2-one?
The InChIKey is XIKSFRMVVVVTOL-PREGVCBESA-N. The full InChI is InChI=1S/C18H27NO3/c1-14-11-16(10-6-9-15-7-4-3-5-8-15)12-21-13-17(19-2)18(20)22-14/h3-5,7-8,14,16-17,19H,6,9-13H2,1-2H3/t14?,16?,17-/m0/s1.
What are the key properties of (3S)-9-methyl-3-(methylamino)-7-(3-phenylpropyl)-1,5-dioxonan-2-one?
(3S)-9-methyl-3-(methylamino)-7-(3-phenylpropyl)-1,5-dioxonan-2-one has a molecular weight of 305.42 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-9-methyl-3-(methylamino)-7-(3-phenylpropyl)-1,5-dioxonan-2-one is sourced from PubChem (CID 144995839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).