[(1S,5S,6R,7R)-3-[(2-chloro-3,4-dimethoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol;formic acid

C19H26ClNO6 — CID 155940332

IUPAC[(1S,5S,6R,7R)-3-[(2-chloro-3,4-dimethoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol;formic acid
SMILESCOc1ccc(CN2C[C@@H]3[C@H](CO)[C@H]4CC[C@]3(C2)O4)c(Cl)c1OC.O=CO
InChIInChI=1S/C18H24ClNO4.CH2O2/c1-22-15-4-3-11(16(19)17(15)23-2)7-20-8-13-12(9-21)14-5-6-18(13,10-20)24-14;2-1-3/h3-4,12-14,21H,5-10H2,1-2H3;1H,(H,2,3)/t12-,13+,14+,18+;/m0./s1
InChIKeyBJAWTNPUDPGSAE-DRGROHHNSA-N
MW399.87 g/mol
LogP2.03
Rot. Bonds5

About [(1S,5S,6R,7R)-3-[(2-chloro-3,4-dimethoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol;formic acid

[(1S,5S,6R,7R)-3-[(2-chloro-3,4-dimethoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol;formic acid (PubChem CID 155940332) has the molecular formula C19H26ClNO6 and a molecular weight of 399.87 g/mol. Its IUPAC name is [(1S,5S,6R,7R)-3-[(2-chloro-3,4-dimethoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol;formic acid.

Molecular Properties

Compound Name[(1S,5S,6R,7R)-3-[(2-chloro-3,4-dimethoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol;formic acid
PubChem CID155940332
Molecular FormulaC19H26ClNO6
Molecular Weight399.87 g/mol
Exact Mass399.14
IUPAC Name[(1S,5S,6R,7R)-3-[(2-chloro-3,4-dimethoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol;formic acid
SMILESCOc1ccc(CN2C[C@@H]3[C@H](CO)[C@H]4CC[C@]3(C2)O4)c(Cl)c1OC.O=CO
InChIInChI=1S/C18H24ClNO4.CH2O2/c1-22-15-4-3-11(16(19)17(15)23-2)7-20-8-13-12(9-21)14-5-6-18(13,10-20)24-14;2-1-3/h3-4,12-14,21H,5-10H2,1-2H3;1H,(H,2,3)/t12-,13+,14+,18+;/m0./s1
InChIKeyBJAWTNPUDPGSAE-DRGROHHNSA-N
XLogP2.03
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1S,5S,6R,7R)-3-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol
CID 155495203
N-[[(1S,5S,6R,7R)-3-[(3,4-dimethoxy-2-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide;formic acid
CID 171712304
N-[[(1S,5S,6R,7R)-3-[(2,3-dimethoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,5-dimethylfuran-3-carboxamide
CID 135102669
(5-chloro-2,3,4-trimethoxyphenyl)-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone
CID 162630978
[(1S,5S,6R,7R)-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol
CID 155500284
1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-3-(2-methoxyphenyl)propan-1-one
CID 155912226
N-[[(1S,5S,6R,7R)-3-[(2-fluoro-4-methoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide
CID 155909890
3,4-dimethoxy-N-[[3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 171359485
1-[(1S,5S,6R,7R)-3-[(4-chloro-2-fluorophenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine
CID 155497289
N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide;formic acid
CID 155939415
[(1S,5S,6R,7R)-3-[(1-methylindol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol
CID 155910935
2-[(1S,5S,6R,7R)-6-[[(2-methoxy-5-methylbenzoyl)amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid
CID 155504049

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6R,7R)-3-[(2-chloro-3,4-dimethoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol;formic acid?
The IUPAC name of [(1S,5S,6R,7R)-3-[(2-chloro-3,4-dimethoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol;formic acid (CID 155940332) is [(1S,5S,6R,7R)-3-[(2-chloro-3,4-dimethoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol;formic acid.
What is the SMILES notation for [(1S,5S,6R,7R)-3-[(2-chloro-3,4-dimethoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol;formic acid?
The canonical SMILES for [(1S,5S,6R,7R)-3-[(2-chloro-3,4-dimethoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol;formic acid is COc1ccc(CN2C[C@@H]3[C@H](CO)[C@H]4CC[C@]3(C2)O4)c(Cl)c1OC.O=CO.
What is the InChIKey of [(1S,5S,6R,7R)-3-[(2-chloro-3,4-dimethoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol;formic acid?
The InChIKey is BJAWTNPUDPGSAE-DRGROHHNSA-N. The full InChI is InChI=1S/C18H24ClNO4.CH2O2/c1-22-15-4-3-11(16(19)17(15)23-2)7-20-8-13-12(9-21)14-5-6-18(13,10-20)24-14;2-1-3/h3-4,12-14,21H,5-10H2,1-2H3;1H,(H,2,3)/t12-,13+,14+,18+;/m0./s1.
What are the key properties of [(1S,5S,6R,7R)-3-[(2-chloro-3,4-dimethoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol;formic acid?
[(1S,5S,6R,7R)-3-[(2-chloro-3,4-dimethoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol;formic acid has a molecular weight of 399.87 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6R,7R)-3-[(2-chloro-3,4-dimethoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol;formic acid is sourced from PubChem (CID 155940332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).