N,N-dimethyl-1-[(1S,5S,6R,7R)-3-(2-phenoxyethylsulfonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine

C19H28N2O4S — CID 154818803

IUPACN,N-dimethyl-1-[(1S,5S,6R,7R)-3-(2-phenoxyethylsulfonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine
SMILESCN(C)C[C@H]1[C@H]2CN(S(=O)(=O)CCOc3ccccc3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C19H28N2O4S/c1-20(2)12-16-17-13-21(14-19(17)9-8-18(16)25-19)26(22,23)11-10-24-15-6-4-3-5-7-15/h3-7,16-18H,8-14H2,1-2H3/t16-,17+,18+,19+/m0/s1
InChIKeyHPHMVBVKTKOPHT-WJFTUGDTSA-N
MW380.51 g/mol
LogP1.44
Rot. Bonds7

About N,N-dimethyl-1-[(1S,5S,6R,7R)-3-(2-phenoxyethylsulfonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine

N,N-dimethyl-1-[(1S,5S,6R,7R)-3-(2-phenoxyethylsulfonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine (PubChem CID 154818803) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is N,N-dimethyl-1-[(1S,5S,6R,7R)-3-(2-phenoxyethylsulfonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[(1S,5S,6R,7R)-3-(2-phenoxyethylsulfonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine
PubChem CID154818803
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC NameN,N-dimethyl-1-[(1S,5S,6R,7R)-3-(2-phenoxyethylsulfonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine
SMILESCN(C)C[C@H]1[C@H]2CN(S(=O)(=O)CCOc3ccccc3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C19H28N2O4S/c1-20(2)12-16-17-13-21(14-19(17)9-8-18(16)25-19)26(22,23)11-10-24-15-6-4-3-5-7-15/h3-7,16-18H,8-14H2,1-2H3/t16-,17+,18+,19+/m0/s1
InChIKeyHPHMVBVKTKOPHT-WJFTUGDTSA-N
XLogP1.44
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N,N-dimethyl-1-[(1S,5S,6R,7R)-3-(2-phenoxyethylsulfonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[(1S,5S,6R,7R)-3-(2-phenoxyethylsulfonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine?
The IUPAC name of N,N-dimethyl-1-[(1S,5S,6R,7R)-3-(2-phenoxyethylsulfonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine (CID 154818803) is N,N-dimethyl-1-[(1S,5S,6R,7R)-3-(2-phenoxyethylsulfonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[(1S,5S,6R,7R)-3-(2-phenoxyethylsulfonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[(1S,5S,6R,7R)-3-(2-phenoxyethylsulfonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine is CN(C)C[C@H]1[C@H]2CN(S(=O)(=O)CCOc3ccccc3)C[C@]23CC[C@H]1O3.
What is the InChIKey of N,N-dimethyl-1-[(1S,5S,6R,7R)-3-(2-phenoxyethylsulfonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine?
The InChIKey is HPHMVBVKTKOPHT-WJFTUGDTSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-20(2)12-16-17-13-21(14-19(17)9-8-18(16)25-19)26(22,23)11-10-24-15-6-4-3-5-7-15/h3-7,16-18H,8-14H2,1-2H3/t16-,17+,18+,19+/m0/s1.
What are the key properties of N,N-dimethyl-1-[(1S,5S,6R,7R)-3-(2-phenoxyethylsulfonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine?
N,N-dimethyl-1-[(1S,5S,6R,7R)-3-(2-phenoxyethylsulfonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine has a molecular weight of 380.51 g/mol, XLogP of 1.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[(1S,5S,6R,7R)-3-(2-phenoxyethylsulfonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine is sourced from PubChem (CID 154818803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).