3-(3,4-dimethoxyphenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one;formic acid

C20H30N2O6 — CID 154916339

IUPAC3-(3,4-dimethoxyphenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one;formic acid
SMILESCOc1ccc(CCC(=O)N2C[C@@H]3COC[C@H](C2)N(C)C3)cc1OC.O=CO
InChIInChI=1S/C19H28N2O4.CH2O2/c1-20-9-15-10-21(11-16(20)13-25-12-15)19(22)7-5-14-4-6-17(23-2)18(8-14)24-3;2-1-3/h4,6,8,15-16H,5,7,9-13H2,1-3H3;1H,(H,2,3)/t15-,16+;/m1./s1
InChIKeyYAKCJWDNBOWRHN-RCPFAERMSA-N
MW394.47 g/mol
LogP1.13
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one;formic acid

3-(3,4-dimethoxyphenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one;formic acid (PubChem CID 154916339) has the molecular formula C20H30N2O6 and a molecular weight of 394.47 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one;formic acid.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one;formic acid
PubChem CID154916339
Molecular FormulaC20H30N2O6
Molecular Weight394.47 g/mol
Exact Mass394.21
IUPAC Name3-(3,4-dimethoxyphenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one;formic acid
SMILESCOc1ccc(CCC(=O)N2C[C@@H]3COC[C@H](C2)N(C)C3)cc1OC.O=CO
InChIInChI=1S/C19H28N2O4.CH2O2/c1-20-9-15-10-21(11-16(20)13-25-12-15)19(22)7-5-14-4-6-17(23-2)18(8-14)24-3;2-1-3/h4,6,8,15-16H,5,7,9-13H2,1-3H3;1H,(H,2,3)/t15-,16+;/m1./s1
InChIKeyYAKCJWDNBOWRHN-RCPFAERMSA-N
XLogP1.13
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethoxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid
CID 154916847
3-(3-chlorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one
CID 135087455
(3-fluoro-4-methoxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135107168
2-(2,6-dimethyl-4-pyridinyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone
CID 155915350
3-(3,4-dimethoxyphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 110743470
(3S,4S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950674
1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2-thiophen-3-ylethanone
CID 135112971
formic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(3-propan-2-yloxyphenyl)methanone
CID 154916341
2-[(1S,5S)-9-[2-(3,4-dimethoxyphenyl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135111210
prop-2-enyl 4-[3-(3,4-dimethoxyphenyl)propanoyl]piperazine-1-carboxylate
CID 108569790
3-(3,4-dimethoxyphenyl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95303102
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 110803723

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one;formic acid?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one;formic acid (CID 154916339) is 3-(3,4-dimethoxyphenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one;formic acid.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one;formic acid?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one;formic acid is COc1ccc(CCC(=O)N2C[C@@H]3COC[C@H](C2)N(C)C3)cc1OC.O=CO.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one;formic acid?
The InChIKey is YAKCJWDNBOWRHN-RCPFAERMSA-N. The full InChI is InChI=1S/C19H28N2O4.CH2O2/c1-20-9-15-10-21(11-16(20)13-25-12-15)19(22)7-5-14-4-6-17(23-2)18(8-14)24-3;2-1-3/h4,6,8,15-16H,5,7,9-13H2,1-3H3;1H,(H,2,3)/t15-,16+;/m1./s1.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one;formic acid?
3-(3,4-dimethoxyphenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one;formic acid has a molecular weight of 394.47 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one;formic acid is sourced from PubChem (CID 154916339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).