N,N-dimethyl-1-[(2R,4S,6R)-5-oxa-10,12-dithiatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),7(11),8,13,15-pentaen-4-yl]methanamine

C17H19NOS2 — CID 59721165

IUPACN,N-dimethyl-1-[(2R,4S,6R)-5-oxa-10,12-dithiatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),7(11),8,13,15-pentaen-4-yl]methanamine
SMILESCN(C)C[C@@H]1C[C@@H]2c3ccccc3Sc3sccc3[C@@H]2O1
InChIInChI=1S/C17H19NOS2/c1-18(2)10-11-9-14-12-5-3-4-6-15(12)21-17-13(7-8-20-17)16(14)19-11/h3-8,11,14,16H,9-10H2,1-2H3/t11-,14+,16-/m0/s1
InChIKeyPSNKEVZYDRBOSC-PEYYIBSZSA-N
MW317.48 g/mol
LogP4.39
Rot. Bonds2

About N,N-dimethyl-1-[(2R,4S,6R)-5-oxa-10,12-dithiatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),7(11),8,13,15-pentaen-4-yl]methanamine

N,N-dimethyl-1-[(2R,4S,6R)-5-oxa-10,12-dithiatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),7(11),8,13,15-pentaen-4-yl]methanamine (PubChem CID 59721165) has the molecular formula C17H19NOS2 and a molecular weight of 317.48 g/mol. Its IUPAC name is N,N-dimethyl-1-[(2R,4S,6R)-5-oxa-10,12-dithiatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),7(11),8,13,15-pentaen-4-yl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[(2R,4S,6R)-5-oxa-10,12-dithiatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),7(11),8,13,15-pentaen-4-yl]methanamine
PubChem CID59721165
Molecular FormulaC17H19NOS2
Molecular Weight317.48 g/mol
Exact Mass317.09
IUPAC NameN,N-dimethyl-1-[(2R,4S,6R)-5-oxa-10,12-dithiatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),7(11),8,13,15-pentaen-4-yl]methanamine
SMILESCN(C)C[C@@H]1C[C@@H]2c3ccccc3Sc3sccc3[C@@H]2O1
InChIInChI=1S/C17H19NOS2/c1-18(2)10-11-9-14-12-5-3-4-6-15(12)21-17-13(7-8-20-17)16(14)19-11/h3-8,11,14,16H,9-10H2,1-2H3/t11-,14+,16-/m0/s1
InChIKeyPSNKEVZYDRBOSC-PEYYIBSZSA-N
XLogP4.39
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N,N-dimethyl-1-[(2R,4S,6R)-5-oxa-10,12-dithiatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),7(11),8,13,15-pentaen-4-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[(2R,4S,6R)-5-oxa-10,12-dithiatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),7(11),8,13,15-pentaen-4-yl]methanamine?
The IUPAC name of N,N-dimethyl-1-[(2R,4S,6R)-5-oxa-10,12-dithiatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),7(11),8,13,15-pentaen-4-yl]methanamine (CID 59721165) is N,N-dimethyl-1-[(2R,4S,6R)-5-oxa-10,12-dithiatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),7(11),8,13,15-pentaen-4-yl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[(2R,4S,6R)-5-oxa-10,12-dithiatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),7(11),8,13,15-pentaen-4-yl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[(2R,4S,6R)-5-oxa-10,12-dithiatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),7(11),8,13,15-pentaen-4-yl]methanamine is CN(C)C[C@@H]1C[C@@H]2c3ccccc3Sc3sccc3[C@@H]2O1.
What is the InChIKey of N,N-dimethyl-1-[(2R,4S,6R)-5-oxa-10,12-dithiatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),7(11),8,13,15-pentaen-4-yl]methanamine?
The InChIKey is PSNKEVZYDRBOSC-PEYYIBSZSA-N. The full InChI is InChI=1S/C17H19NOS2/c1-18(2)10-11-9-14-12-5-3-4-6-15(12)21-17-13(7-8-20-17)16(14)19-11/h3-8,11,14,16H,9-10H2,1-2H3/t11-,14+,16-/m0/s1.
What are the key properties of N,N-dimethyl-1-[(2R,4S,6R)-5-oxa-10,12-dithiatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),7(11),8,13,15-pentaen-4-yl]methanamine?
N,N-dimethyl-1-[(2R,4S,6R)-5-oxa-10,12-dithiatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),7(11),8,13,15-pentaen-4-yl]methanamine has a molecular weight of 317.48 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[(2R,4S,6R)-5-oxa-10,12-dithiatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),7(11),8,13,15-pentaen-4-yl]methanamine is sourced from PubChem (CID 59721165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).