(1S,5R)-7-[3-(3,4,5-trimethoxyphenyl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C19H26N2O6 — CID 155505978

IUPAC(1S,5R)-7-[3-(3,4,5-trimethoxyphenyl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCOc1cc(CCC(=O)N2C[C@H]3COC[C@@H](C2)C(=O)N3)cc(OC)c1OC
InChIInChI=1S/C19H26N2O6/c1-24-15-6-12(7-16(25-2)18(15)26-3)4-5-17(22)21-8-13-10-27-11-14(9-21)20-19(13)23/h6-7,13-14H,4-5,8-11H2,1-3H3,(H,20,23)/t13-,14+/m1/s1
InChIKeyXEPSXMUQUNXEGH-KGLIPLIRSA-N
MW378.43 g/mol
LogP0.62
Rot. Bonds6

About (1S,5R)-7-[3-(3,4,5-trimethoxyphenyl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-[3-(3,4,5-trimethoxyphenyl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 155505978) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is (1S,5R)-7-[3-(3,4,5-trimethoxyphenyl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-[3-(3,4,5-trimethoxyphenyl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID155505978
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Name(1S,5R)-7-[3-(3,4,5-trimethoxyphenyl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCOc1cc(CCC(=O)N2C[C@H]3COC[C@@H](C2)C(=O)N3)cc(OC)c1OC
InChIInChI=1S/C19H26N2O6/c1-24-15-6-12(7-16(25-2)18(15)26-3)4-5-17(22)21-8-13-10-27-11-14(9-21)20-19(13)23/h6-7,13-14H,4-5,8-11H2,1-3H3,(H,20,23)/t13-,14+/m1/s1
InChIKeyXEPSXMUQUNXEGH-KGLIPLIRSA-N
XLogP0.62
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,5R)-7-[3-(3,4,5-trimethoxyphenyl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-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

1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 72696254
(3S,4S)-4-methyl-1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120953288
1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119353900
5-methyl-1-[3-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-3-carboxylic acid
CID 122119535
(1S,5R)-3-[3-(3-methoxyphenyl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one
CID 77094977
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 119622600
1-[(2S)-2-ethylpiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 94337272
1-(2-benzylpyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 51337904
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 4806746
3-(3-amino-4,5-dimethoxyphenyl)-1-piperazin-1-ylpropan-1-one
CID 82071054
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 87029946
(3aS,6aS)-5-[3-(3-methoxy-4-methylphenyl)propanoyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
CID 162627449

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-[3-(3,4,5-trimethoxyphenyl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-[3-(3,4,5-trimethoxyphenyl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 155505978) is (1S,5R)-7-[3-(3,4,5-trimethoxyphenyl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-[3-(3,4,5-trimethoxyphenyl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-[3-(3,4,5-trimethoxyphenyl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is COc1cc(CCC(=O)N2C[C@H]3COC[C@@H](C2)C(=O)N3)cc(OC)c1OC.
What is the InChIKey of (1S,5R)-7-[3-(3,4,5-trimethoxyphenyl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is XEPSXMUQUNXEGH-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H26N2O6/c1-24-15-6-12(7-16(25-2)18(15)26-3)4-5-17(22)21-8-13-10-27-11-14(9-21)20-19(13)23/h6-7,13-14H,4-5,8-11H2,1-3H3,(H,20,23)/t13-,14+/m1/s1.
What are the key properties of (1S,5R)-7-[3-(3,4,5-trimethoxyphenyl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-[3-(3,4,5-trimethoxyphenyl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 378.43 g/mol, XLogP of 0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-[3-(3,4,5-trimethoxyphenyl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 155505978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).