(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

C19H24ClNO6 — CID 162630978

IUPAC(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
SMILESCOc1c(Cl)cc(C(=O)N2C[C@H]3[C@@H](CO)[C@@H]4CC[C@@]3(C2)O4)c(OC)c1OC
InChIInChI=1S/C19H24ClNO6/c1-24-15-10(6-13(20)16(25-2)17(15)26-3)18(23)21-7-12-11(8-22)14-4-5-19(12,9-21)27-14/h6,11-12,14,22H,4-5,7-9H2,1-3H3/t11-,12+,14+,19+/m1/s1
InChIKeyAWNCZDMUQBGVGS-XOMVMTSMSA-N
MW397.86 g/mol
LogP1.98
Rot. Bonds5

About (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

(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 (PubChem CID 162630978) has the molecular formula C19H24ClNO6 and a molecular weight of 397.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162630978
Molecular FormulaC19H24ClNO6
Molecular Weight397.86 g/mol
Exact Mass397.13
IUPAC Name(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
SMILESCOc1c(Cl)cc(C(=O)N2C[C@H]3[C@@H](CO)[C@@H]4CC[C@@]3(C2)O4)c(OC)c1OC
InChIInChI=1S/C19H24ClNO6/c1-24-15-10(6-13(20)16(25-2)17(15)26-3)18(23)21-7-12-11(8-22)14-4-5-19(12,9-21)27-14/h6,11-12,14,22H,4-5,7-9H2,1-3H3/t11-,12+,14+,19+/m1/s1
InChIKeyAWNCZDMUQBGVGS-XOMVMTSMSA-N
XLogP1.98
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[3-(3-methoxyphenyl)phenyl]methanone
CID 154820850
[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone
CID 154819873
(2-chloro-4-fluorophenyl)-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone
CID 154816001
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
[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone
CID 154820760
(2,3-dichlorophenyl)-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone;formic acid
CID 163338129
2-(2,4-difluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone
CID 154821255
[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[3-(trifluoromethoxy)phenyl]methanone
CID 154823246
3-(3-chlorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]propan-1-one
CID 154819710
[(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
[(1S,5S,6R,7R)-3-(5-chloro-2-methoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol
CID 154823478
[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1c(Cl)cc(C(=O)N2C[C@H]3[C@@H](CO)[C@@H]4CC[C@@]3(C2)O4)c(OC)c1OC.
What is the InChIKey of (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?
The InChIKey is AWNCZDMUQBGVGS-XOMVMTSMSA-N. The full InChI is InChI=1S/C19H24ClNO6/c1-24-15-10(6-13(20)16(25-2)17(15)26-3)18(23)21-7-12-11(8-22)14-4-5-19(12,9-21)27-14/h6,11-12,14,22H,4-5,7-9H2,1-3H3/t11-,12+,14+,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 397.86 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162630978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).