7-[(1S)-6,7-dimethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl]-6-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrimido[2,1-b][1,3]thiazin-9-ium-8-olate

C18H31N3O4S — CID 163167616

IUPAC7-[(1S)-6,7-dimethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl]-6-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrimido[2,1-b][1,3]thiazin-9-ium-8-olate
SMILESCOC1CC2CCN[C@H](C3C(=O)N4CCCSC4[NH2+]C3[O-])C2CC1OC
InChIInChI=1S/C18H30N3O4S/c1-24-12-8-10-4-5-19-15(11(10)9-13(12)25-2)14-16(22)20-18-21(17(14)23)6-3-7-26-18/h10-16,18-20H,3-9H2,1-2H3/q-1/p+1/t10?,11?,12?,13?,14?,15-,16?,18?/m0/s1
InChIKeyAHOIVSBBAPZCJW-JQIMJPTGSA-O
MW385.53 g/mol
LogP-1.47
Rot. Bonds3

About 7-[(1S)-6,7-dimethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl]-6-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrimido[2,1-b][1,3]thiazin-9-ium-8-olate

7-[(1S)-6,7-dimethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl]-6-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrimido[2,1-b][1,3]thiazin-9-ium-8-olate (PubChem CID 163167616) has the molecular formula C18H31N3O4S and a molecular weight of 385.53 g/mol. Its IUPAC name is 7-[(1S)-6,7-dimethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl]-6-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrimido[2,1-b][1,3]thiazin-9-ium-8-olate.

Molecular Properties

Compound Name7-[(1S)-6,7-dimethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl]-6-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrimido[2,1-b][1,3]thiazin-9-ium-8-olate
PubChem CID163167616
Molecular FormulaC18H31N3O4S
Molecular Weight385.53 g/mol
Exact Mass385.20
IUPAC Name7-[(1S)-6,7-dimethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl]-6-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrimido[2,1-b][1,3]thiazin-9-ium-8-olate
SMILESCOC1CC2CCN[C@H](C3C(=O)N4CCCSC4[NH2+]C3[O-])C2CC1OC
InChIInChI=1S/C18H30N3O4S/c1-24-12-8-10-4-5-19-15(11(10)9-13(12)25-2)14-16(22)20-18-21(17(14)23)6-3-7-26-18/h10-16,18-20H,3-9H2,1-2H3/q-1/p+1/t10?,11?,12?,13?,14?,15-,16?,18?/m0/s1
InChIKeyAHOIVSBBAPZCJW-JQIMJPTGSA-O
XLogP-1.47
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 5-1.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-[(1S)-6,7-dimethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl]-6-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrimido[2,1-b][1,3]thiazin-9-ium-8-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S)-6,7-dimethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl]-6-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrimido[2,1-b][1,3]thiazin-9-ium-8-olate?
The IUPAC name of 7-[(1S)-6,7-dimethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl]-6-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrimido[2,1-b][1,3]thiazin-9-ium-8-olate (CID 163167616) is 7-[(1S)-6,7-dimethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl]-6-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrimido[2,1-b][1,3]thiazin-9-ium-8-olate.
What is the SMILES notation for 7-[(1S)-6,7-dimethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl]-6-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrimido[2,1-b][1,3]thiazin-9-ium-8-olate?
The canonical SMILES for 7-[(1S)-6,7-dimethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl]-6-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrimido[2,1-b][1,3]thiazin-9-ium-8-olate is COC1CC2CCN[C@H](C3C(=O)N4CCCSC4[NH2+]C3[O-])C2CC1OC.
What is the InChIKey of 7-[(1S)-6,7-dimethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl]-6-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrimido[2,1-b][1,3]thiazin-9-ium-8-olate?
The InChIKey is AHOIVSBBAPZCJW-JQIMJPTGSA-O. The full InChI is InChI=1S/C18H30N3O4S/c1-24-12-8-10-4-5-19-15(11(10)9-13(12)25-2)14-16(22)20-18-21(17(14)23)6-3-7-26-18/h10-16,18-20H,3-9H2,1-2H3/q-1/p+1/t10?,11?,12?,13?,14?,15-,16?,18?/m0/s1.
What are the key properties of 7-[(1S)-6,7-dimethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl]-6-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrimido[2,1-b][1,3]thiazin-9-ium-8-olate?
7-[(1S)-6,7-dimethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl]-6-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrimido[2,1-b][1,3]thiazin-9-ium-8-olate has a molecular weight of 385.53 g/mol, XLogP of -1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S)-6,7-dimethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl]-6-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrimido[2,1-b][1,3]thiazin-9-ium-8-olate is sourced from PubChem (CID 163167616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).