(2S,3R,6S)-2,6-dibenzyl-3-methyl-4-methylidene-1,7-dimorpholin-4-ylheptane-1,7-dione

C31H40N2O4 — CID 70026990

IUPAC(2S,3R,6S)-2,6-dibenzyl-3-methyl-4-methylidene-1,7-dimorpholin-4-ylheptane-1,7-dione
SMILESC=C(C[C@@H](Cc1ccccc1)C(=O)N1CCOCC1)[C@H](C)[C@H](Cc1ccccc1)C(=O)N1CCOCC1
InChIInChI=1S/C31H40N2O4/c1-24(21-28(22-26-9-5-3-6-10-26)30(34)32-13-17-36-18-14-32)25(2)29(23-27-11-7-4-8-12-27)31(35)33-15-19-37-20-16-33/h3-12,25,28-29H,1,13-23H2,2H3/t25-,28-,29-/m0/s1
InChIKeyFVUCFWNFQMXDRC-FMYROPPKSA-N
MW504.67 g/mol
LogP4.00
Rot. Bonds10

About (2S,3R,6S)-2,6-dibenzyl-3-methyl-4-methylidene-1,7-dimorpholin-4-ylheptane-1,7-dione

(2S,3R,6S)-2,6-dibenzyl-3-methyl-4-methylidene-1,7-dimorpholin-4-ylheptane-1,7-dione (PubChem CID 70026990) has the molecular formula C31H40N2O4 and a molecular weight of 504.67 g/mol. Its IUPAC name is (2S,3R,6S)-2,6-dibenzyl-3-methyl-4-methylidene-1,7-dimorpholin-4-ylheptane-1,7-dione.

Molecular Properties

Compound Name(2S,3R,6S)-2,6-dibenzyl-3-methyl-4-methylidene-1,7-dimorpholin-4-ylheptane-1,7-dione
PubChem CID70026990
Molecular FormulaC31H40N2O4
Molecular Weight504.67 g/mol
Exact Mass504.30
IUPAC Name(2S,3R,6S)-2,6-dibenzyl-3-methyl-4-methylidene-1,7-dimorpholin-4-ylheptane-1,7-dione
SMILESC=C(C[C@@H](Cc1ccccc1)C(=O)N1CCOCC1)[C@H](C)[C@H](Cc1ccccc1)C(=O)N1CCOCC1
InChIInChI=1S/C31H40N2O4/c1-24(21-28(22-26-9-5-3-6-10-26)30(34)32-13-17-36-18-14-32)25(2)29(23-27-11-7-4-8-12-27)31(35)33-15-19-37-20-16-33/h3-12,25,28-29H,1,13-23H2,2H3/t25-,28-,29-/m0/s1
InChIKeyFVUCFWNFQMXDRC-FMYROPPKSA-N
XLogP4.00
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.67
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3R,6S)-2,6-dibenzyl-3-methyl-4-methylidene-1,7-dimorpholin-4-ylheptane-1,7-dione 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

(2S)-2-[[(2R)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]amino]propanoic acid
CID 15172733
[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]azanium
CID 40562536
N-[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]acetamide
CID 110347212
(2R)-1-morpholin-4-yl-2-phenylmethoxypropan-1-one
CID 165346158
2-[2-aminoethyl(benzyl)amino]-1-morpholin-4-ylpropan-1-one
CID 61015072
[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid;hydrochloride
CID 66988562
2-amino-1-(1,4-oxazepan-4-yl)-3-phenylpropan-1-one;hydrochloride
CID 119295495
(2R)-2-(dimethylamino)-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-3-phenylpropanamide
CID 95302963
(2S)-3-morpholin-4-yl-1-phenylbut-3-en-2-amine
CID 142041187
2-methyl-1-morpholin-4-yl-3-(4-propan-2-ylphenyl)propan-1-one
CID 110674004
2-hydroxy-1-morpholin-4-yl-4-phenylbutan-1-one
CID 76792666
(2S)-2-[methyl-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamoyl]oxy-3-phenylpropanoic acid
CID 18638877

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6S)-2,6-dibenzyl-3-methyl-4-methylidene-1,7-dimorpholin-4-ylheptane-1,7-dione?
The IUPAC name of (2S,3R,6S)-2,6-dibenzyl-3-methyl-4-methylidene-1,7-dimorpholin-4-ylheptane-1,7-dione (CID 70026990) is (2S,3R,6S)-2,6-dibenzyl-3-methyl-4-methylidene-1,7-dimorpholin-4-ylheptane-1,7-dione.
What is the SMILES notation for (2S,3R,6S)-2,6-dibenzyl-3-methyl-4-methylidene-1,7-dimorpholin-4-ylheptane-1,7-dione?
The canonical SMILES for (2S,3R,6S)-2,6-dibenzyl-3-methyl-4-methylidene-1,7-dimorpholin-4-ylheptane-1,7-dione is C=C(C[C@@H](Cc1ccccc1)C(=O)N1CCOCC1)[C@H](C)[C@H](Cc1ccccc1)C(=O)N1CCOCC1.
What is the InChIKey of (2S,3R,6S)-2,6-dibenzyl-3-methyl-4-methylidene-1,7-dimorpholin-4-ylheptane-1,7-dione?
The InChIKey is FVUCFWNFQMXDRC-FMYROPPKSA-N. The full InChI is InChI=1S/C31H40N2O4/c1-24(21-28(22-26-9-5-3-6-10-26)30(34)32-13-17-36-18-14-32)25(2)29(23-27-11-7-4-8-12-27)31(35)33-15-19-37-20-16-33/h3-12,25,28-29H,1,13-23H2,2H3/t25-,28-,29-/m0/s1.
What are the key properties of (2S,3R,6S)-2,6-dibenzyl-3-methyl-4-methylidene-1,7-dimorpholin-4-ylheptane-1,7-dione?
(2S,3R,6S)-2,6-dibenzyl-3-methyl-4-methylidene-1,7-dimorpholin-4-ylheptane-1,7-dione has a molecular weight of 504.67 g/mol, XLogP of 4.00, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6S)-2,6-dibenzyl-3-methyl-4-methylidene-1,7-dimorpholin-4-ylheptane-1,7-dione is sourced from PubChem (CID 70026990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).