[3-(2-ethoxyethoxy)phenyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid

C20H30N2O6 — CID 154918249

IUPAC[3-(2-ethoxyethoxy)phenyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid
SMILESCCOCCOc1cccc(C(=O)N2C[C@@H]3COC[C@H](C2)N(C)C3)c1.O=CO
InChIInChI=1S/C19H28N2O4.CH2O2/c1-3-23-7-8-25-18-6-4-5-16(9-18)19(22)21-11-15-10-20(2)17(12-21)14-24-13-15;2-1-3/h4-6,9,15,17H,3,7-8,10-14H2,1-2H3;1H,(H,2,3)/t15-,17+;/m1./s1
InChIKeyUTXUHNKWDQWPMO-KALLACGZSA-N
MW394.47 g/mol
LogP1.21
Rot. Bonds6

About [3-(2-ethoxyethoxy)phenyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid

[3-(2-ethoxyethoxy)phenyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid (PubChem CID 154918249) has the molecular formula C20H30N2O6 and a molecular weight of 394.47 g/mol. Its IUPAC name is [3-(2-ethoxyethoxy)phenyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid.

Molecular Properties

Compound Name[3-(2-ethoxyethoxy)phenyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid
PubChem CID154918249
Molecular FormulaC20H30N2O6
Molecular Weight394.47 g/mol
Exact Mass394.21
IUPAC Name[3-(2-ethoxyethoxy)phenyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid
SMILESCCOCCOc1cccc(C(=O)N2C[C@@H]3COC[C@H](C2)N(C)C3)c1.O=CO
InChIInChI=1S/C19H28N2O4.CH2O2/c1-3-23-7-8-25-18-6-4-5-16(9-18)19(22)21-11-15-10-20(2)17(12-21)14-24-13-15;2-1-3/h4-6,9,15,17H,3,7-8,10-14H2,1-2H3;1H,(H,2,3)/t15-,17+;/m1./s1
InChIKeyUTXUHNKWDQWPMO-KALLACGZSA-N
XLogP1.21
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

formic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(3-propan-2-yloxyphenyl)methanone
CID 154916341
formic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-naphthalen-2-ylmethanone
CID 154916152
(3,4-dimethoxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid
CID 154916847
[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-quinoxalin-6-ylmethanone
CID 155505420
[3-(2-ethoxyethoxy)phenyl]-[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methanone
CID 135107435
[3-(4-hydroxyphenyl)phenyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135099395
(3-chloro-5-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid
CID 154916077
[3-(2-ethoxyethoxy)phenyl]-(3-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 56863583
methyl 4-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzoate
CID 155498685
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 79410069
(2-ethylphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 166624500
(3-chloro-4-hydroxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135110010

Frequently Asked Questions

What is the IUPAC name of [3-(2-ethoxyethoxy)phenyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid?
The IUPAC name of [3-(2-ethoxyethoxy)phenyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid (CID 154918249) is [3-(2-ethoxyethoxy)phenyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid.
What is the SMILES notation for [3-(2-ethoxyethoxy)phenyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid?
The canonical SMILES for [3-(2-ethoxyethoxy)phenyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid is CCOCCOc1cccc(C(=O)N2C[C@@H]3COC[C@H](C2)N(C)C3)c1.O=CO.
What is the InChIKey of [3-(2-ethoxyethoxy)phenyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid?
The InChIKey is UTXUHNKWDQWPMO-KALLACGZSA-N. The full InChI is InChI=1S/C19H28N2O4.CH2O2/c1-3-23-7-8-25-18-6-4-5-16(9-18)19(22)21-11-15-10-20(2)17(12-21)14-24-13-15;2-1-3/h4-6,9,15,17H,3,7-8,10-14H2,1-2H3;1H,(H,2,3)/t15-,17+;/m1./s1.
What are the key properties of [3-(2-ethoxyethoxy)phenyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid?
[3-(2-ethoxyethoxy)phenyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid has a molecular weight of 394.47 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethoxyethoxy)phenyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid is sourced from PubChem (CID 154918249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).