[(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

C20H28ClNO4 — CID 155495203

IUPAC[(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
SMILESCCCOc1c(CN2C[C@@H]3[C@H](CO)[C@H]4CC[C@]3(C2)O4)cc(Cl)cc1OC
InChIInChI=1S/C20H28ClNO4/c1-3-6-25-19-13(7-14(21)8-18(19)24-2)9-22-10-16-15(11-23)17-4-5-20(16,12-22)26-17/h7-8,15-17,23H,3-6,9-12H2,1-2H3/t15-,16+,17+,20+/m0/s1
InChIKeyMRNRAPQCDNOKHO-TVKQPGBESA-N
MW381.90 g/mol
LogP3.11
Rot. Bonds7

About [(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

[(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 (PubChem CID 155495203) has the molecular formula C20H28ClNO4 and a molecular weight of 381.90 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155495203
Molecular FormulaC20H28ClNO4
Molecular Weight381.90 g/mol
Exact Mass381.17
IUPAC Name[(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
SMILESCCCOc1c(CN2C[C@@H]3[C@H](CO)[C@H]4CC[C@]3(C2)O4)cc(Cl)cc1OC
InChIInChI=1S/C20H28ClNO4/c1-3-6-25-19-13(7-14(21)8-18(19)24-2)9-22-10-16-15(11-23)17-4-5-20(16,12-22)26-17/h7-8,15-17,23H,3-6,9-12H2,1-2H3/t15-,16+,17+,20+/m0/s1
InChIKeyMRNRAPQCDNOKHO-TVKQPGBESA-N
XLogP3.11
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

[(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
[4-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-1,4-oxazepan-6-yl]methanol
CID 70785122
(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
1-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-4-cyclopropyl-2-methylpiperazine
CID 157017128
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
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-ethyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methoxy-4-methylbenzamide
CID 155508708
(3S,4R)-9-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 165427198
[(1R,5R,6S,7S)-3-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol
CID 163311739
N-[[(1S,5S,6R,7R)-3-[(2,4,5-trifluorophenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide
CID 155509379
(3aS,6aR)-2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 138808583
(5-chloro-3-methoxy-2-pentoxyphenyl)methanol
CID 113438830

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCOc1c(CN2C[C@@H]3[C@H](CO)[C@H]4CC[C@]3(C2)O4)cc(Cl)cc1OC.
What is the InChIKey of [(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?
The InChIKey is MRNRAPQCDNOKHO-TVKQPGBESA-N. The full InChI is InChI=1S/C20H28ClNO4/c1-3-6-25-19-13(7-14(21)8-18(19)24-2)9-22-10-16-15(11-23)17-4-5-20(16,12-22)26-17/h7-8,15-17,23H,3-6,9-12H2,1-2H3/t15-,16+,17+,20+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 381.90 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 155495203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).