(1S,5R)-7-[(3,5-dimethoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;formic acid

C18H26N2O6 — CID 154916671

IUPAC(1S,5R)-7-[(3,5-dimethoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;formic acid
SMILESCOc1cc(CN2C[C@@H]3COC[C@H](C2)N(C)C3=O)cc(OC)c1.O=CO
InChIInChI=1S/C17H24N2O4.CH2O2/c1-18-14-9-19(8-13(17(18)20)10-23-11-14)7-12-4-15(21-2)6-16(5-12)22-3;2-1-3/h4-6,13-14H,7-11H2,1-3H3;1H,(H,2,3)/t13-,14+;/m1./s1
InChIKeyFGVHHEUGBJEVRF-DFQHDRSWSA-N
MW366.41 g/mol
LogP0.69
Rot. Bonds4

About (1S,5R)-7-[(3,5-dimethoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;formic acid

(1S,5R)-7-[(3,5-dimethoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;formic acid (PubChem CID 154916671) has the molecular formula C18H26N2O6 and a molecular weight of 366.41 g/mol. Its IUPAC name is (1S,5R)-7-[(3,5-dimethoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;formic acid.

Molecular Properties

Compound Name(1S,5R)-7-[(3,5-dimethoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;formic acid
PubChem CID154916671
Molecular FormulaC18H26N2O6
Molecular Weight366.41 g/mol
Exact Mass366.18
IUPAC Name(1S,5R)-7-[(3,5-dimethoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;formic acid
SMILESCOc1cc(CN2C[C@@H]3COC[C@H](C2)N(C)C3=O)cc(OC)c1.O=CO
InChIInChI=1S/C17H24N2O4.CH2O2/c1-18-14-9-19(8-13(17(18)20)10-23-11-14)7-12-4-15(21-2)6-16(5-12)22-3;2-1-3/h4-6,13-14H,7-11H2,1-3H3;1H,(H,2,3)/t13-,14+;/m1./s1
InChIKeyFGVHHEUGBJEVRF-DFQHDRSWSA-N
XLogP0.69
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 50.69
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

formic acid;(1S,5R)-7-(furan-3-ylmethyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 154916899
(1S,5R)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135110081
formic acid;(1S,5R)-9-methyl-7-[(1-methyl-2-oxo-3-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 163337963
(1S,5R)-7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135091796
2-[2-chloro-4-[[(1S,5R)-9-methyl-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methyl]phenoxy]acetamide
CID 135108092
(1S,5R)-9-methyl-7-[(5-methylfuran-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135118257
methyl 6-[[(1S,5R)-9-methyl-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methyl]pyridine-2-carboxylate
CID 155912463
1-[(3,5-dimethoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65072046
(1S,5R)-9-methyl-7-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135117329
(1S,5S)-9-[(3,5-dimethoxyphenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 155909378
formic acid;(1S,5R)-3-[3-(4-methoxyphenoxy)propyl]-9-methyl-3,9-diazabicyclo[3.3.2]decan-10-one
CID 154913924
formic acid;(1S,5R)-9-methyl-7-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 154916287

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-[(3,5-dimethoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;formic acid?
The IUPAC name of (1S,5R)-7-[(3,5-dimethoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;formic acid (CID 154916671) is (1S,5R)-7-[(3,5-dimethoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;formic acid.
What is the SMILES notation for (1S,5R)-7-[(3,5-dimethoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;formic acid?
The canonical SMILES for (1S,5R)-7-[(3,5-dimethoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;formic acid is COc1cc(CN2C[C@@H]3COC[C@H](C2)N(C)C3=O)cc(OC)c1.O=CO.
What is the InChIKey of (1S,5R)-7-[(3,5-dimethoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;formic acid?
The InChIKey is FGVHHEUGBJEVRF-DFQHDRSWSA-N. The full InChI is InChI=1S/C17H24N2O4.CH2O2/c1-18-14-9-19(8-13(17(18)20)10-23-11-14)7-12-4-15(21-2)6-16(5-12)22-3;2-1-3/h4-6,13-14H,7-11H2,1-3H3;1H,(H,2,3)/t13-,14+;/m1./s1.
What are the key properties of (1S,5R)-7-[(3,5-dimethoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;formic acid?
(1S,5R)-7-[(3,5-dimethoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;formic acid has a molecular weight of 366.41 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-[(3,5-dimethoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;formic acid is sourced from PubChem (CID 154916671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).