[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]methanone

C19H28N6O2S — CID 172661760

IUPAC[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]methanone
SMILESCO[C@@H]1C[C@H]2CN(C(=O)c3c(-n4cnnn4)sc(C)c3C)C[C@H]2C[C@H]1N(C)C
InChIInChI=1S/C19H28N6O2S/c1-11-12(2)28-19(25-10-20-21-22-25)17(11)18(26)24-8-13-6-15(23(3)4)16(27-5)7-14(13)9-24/h10,13-16H,6-9H2,1-5H3/t13-,14+,15-,16-/m1/s1
InChIKeyLDKHEPYITMTQOX-QKPAOTATSA-N
MW404.54 g/mol
LogP1.77
Rot. Bonds4

About [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]methanone

[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]methanone (PubChem CID 172661760) has the molecular formula C19H28N6O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]methanone.

Molecular Properties

Compound Name[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]methanone
PubChem CID172661760
Molecular FormulaC19H28N6O2S
Molecular Weight404.54 g/mol
Exact Mass404.20
IUPAC Name[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]methanone
SMILESCO[C@@H]1C[C@H]2CN(C(=O)c3c(-n4cnnn4)sc(C)c3C)C[C@H]2C[C@H]1N(C)C
InChIInChI=1S/C19H28N6O2S/c1-11-12(2)28-19(25-10-20-21-22-25)17(11)18(26)24-8-13-6-15(23(3)4)16(27-5)7-14(13)9-24/h10,13-16H,6-9H2,1-5H3/t13-,14+,15-,16-/m1/s1
InChIKeyLDKHEPYITMTQOX-QKPAOTATSA-N
XLogP1.77
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]methanone?
The IUPAC name of [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]methanone (CID 172661760) is [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]methanone.
What is the SMILES notation for [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]methanone?
The canonical SMILES for [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]methanone is CO[C@@H]1C[C@H]2CN(C(=O)c3c(-n4cnnn4)sc(C)c3C)C[C@H]2C[C@H]1N(C)C.
What is the InChIKey of [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]methanone?
The InChIKey is LDKHEPYITMTQOX-QKPAOTATSA-N. The full InChI is InChI=1S/C19H28N6O2S/c1-11-12(2)28-19(25-10-20-21-22-25)17(11)18(26)24-8-13-6-15(23(3)4)16(27-5)7-14(13)9-24/h10,13-16H,6-9H2,1-5H3/t13-,14+,15-,16-/m1/s1.
What are the key properties of [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]methanone?
[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]methanone has a molecular weight of 404.54 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]methanone is sourced from PubChem (CID 172661760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).