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

C17H25N3OS — CID 162636353

IUPACN,N-dimethyl-1-[(1R,5R,6S,7S)-3-(6-methylsulfanyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine
SMILESCSc1cccc(N2C[C@H]3[C@@H](CN(C)C)[C@@H]4CC[C@@]3(C2)O4)n1
InChIInChI=1S/C17H25N3OS/c1-19(2)9-12-13-10-20(11-17(13)8-7-14(12)21-17)15-5-4-6-16(18-15)22-3/h4-6,12-14H,7-11H2,1-3H3/t12-,13+,14+,17+/m1/s1
InChIKeyJHNDTVSAEAZAHH-FHIRATQRSA-N
MW319.47 g/mol
LogP2.35
Rot. Bonds4

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

N,N-dimethyl-1-[(1R,5R,6S,7S)-3-(6-methylsulfanyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine (PubChem CID 162636353) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is N,N-dimethyl-1-[(1R,5R,6S,7S)-3-(6-methylsulfanyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[(1R,5R,6S,7S)-3-(6-methylsulfanyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine
PubChem CID162636353
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC NameN,N-dimethyl-1-[(1R,5R,6S,7S)-3-(6-methylsulfanyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine
SMILESCSc1cccc(N2C[C@H]3[C@@H](CN(C)C)[C@@H]4CC[C@@]3(C2)O4)n1
InChIInChI=1S/C17H25N3OS/c1-19(2)9-12-13-10-20(11-17(13)8-7-14(12)21-17)15-5-4-6-16(18-15)22-3/h4-6,12-14H,7-11H2,1-3H3/t12-,13+,14+,17+/m1/s1
InChIKeyJHNDTVSAEAZAHH-FHIRATQRSA-N
XLogP2.35
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N,N-dimethyl-1-[(1R,5R,6S,7S)-3-(6-methylsulfanyl-2-pyridinyl)-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-[(1R,5R,6S,7S)-3-(6-methylsulfanyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine?
The IUPAC name of N,N-dimethyl-1-[(1R,5R,6S,7S)-3-(6-methylsulfanyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine (CID 162636353) is N,N-dimethyl-1-[(1R,5R,6S,7S)-3-(6-methylsulfanyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[(1R,5R,6S,7S)-3-(6-methylsulfanyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[(1R,5R,6S,7S)-3-(6-methylsulfanyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine is CSc1cccc(N2C[C@H]3[C@@H](CN(C)C)[C@@H]4CC[C@@]3(C2)O4)n1.
What is the InChIKey of N,N-dimethyl-1-[(1R,5R,6S,7S)-3-(6-methylsulfanyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine?
The InChIKey is JHNDTVSAEAZAHH-FHIRATQRSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-19(2)9-12-13-10-20(11-17(13)8-7-14(12)21-17)15-5-4-6-16(18-15)22-3/h4-6,12-14H,7-11H2,1-3H3/t12-,13+,14+,17+/m1/s1.
What are the key properties of N,N-dimethyl-1-[(1R,5R,6S,7S)-3-(6-methylsulfanyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine?
N,N-dimethyl-1-[(1R,5R,6S,7S)-3-(6-methylsulfanyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine has a molecular weight of 319.47 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[(1R,5R,6S,7S)-3-(6-methylsulfanyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine is sourced from PubChem (CID 162636353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).