5-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C19H22N4O5S — CID 7068365

IUPAC5-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1c2c(cc3c1[C@@H](C/N=C/C1C(=O)NC(=S)N(C)C1=O)N(C)CC3)OCO2
InChIInChI=1S/C19H22N4O5S/c1-22-5-4-10-6-13-15(28-9-27-13)16(26-3)14(10)12(22)8-20-7-11-17(24)21-19(29)23(2)18(11)25/h6-7,11-12H,4-5,8-9H2,1-3H3,(H,21,24,29)/b20-7+/t11?,12-/m1/s1
InChIKeyBIXQHNMWXKZNPF-XQRWKLTNSA-N
MW418.48 g/mol
LogP0.51
Rot. Bonds4

About 5-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7068365) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is 5-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7068365
Molecular FormulaC19H22N4O5S
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC Name5-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1c2c(cc3c1[C@@H](C/N=C/C1C(=O)NC(=S)N(C)C1=O)N(C)CC3)OCO2
InChIInChI=1S/C19H22N4O5S/c1-22-5-4-10-6-13-15(28-9-27-13)16(26-3)14(10)12(22)8-20-7-11-17(24)21-19(29)23(2)18(11)25/h6-7,11-12H,4-5,8-9H2,1-3H3,(H,21,24,29)/b20-7+/t11?,12-/m1/s1
InChIKeyBIXQHNMWXKZNPF-XQRWKLTNSA-N
XLogP0.51
TPSA92.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

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Related Compounds

1-ethyl-6-hydroxy-5-[[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 135889482
1-(4-bromophenyl)-6-hydroxy-5-[[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 136688563
2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]acetic acid
CID 933623
1-hexyl-6-hydroxy-5-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyliminomethyl]pyrimidine-2,4-dione
CID 3823818
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methylbutan-2-one
CID 3288889
N-[1,1,1-trifluoro-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)propan-2-ylidene]hydroxylamine
CID 3554281
N-[1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methylbutan-2-ylidene]hydroxylamine
CID 3751703
(NE)-N-[1-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3-methylbutan-2-ylidene]hydroxylamine
CID 40559067
3-[2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)acetyl]-3-methyloxolan-2-one
CID 3788762
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)pentane-2,4-dione;hydrobromide
CID 52993880
(1R)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-phenylethanol
CID 25425942
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-phenylpropan-2-one
CID 3483694

Frequently Asked Questions

What is the IUPAC name of 5-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7068365) is 5-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1c2c(cc3c1[C@@H](C/N=C/C1C(=O)NC(=S)N(C)C1=O)N(C)CC3)OCO2.
What is the InChIKey of 5-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is BIXQHNMWXKZNPF-XQRWKLTNSA-N. The full InChI is InChI=1S/C19H22N4O5S/c1-22-5-4-10-6-13-15(28-9-27-13)16(26-3)14(10)12(22)8-20-7-11-17(24)21-19(29)23(2)18(11)25/h6-7,11-12H,4-5,8-9H2,1-3H3,(H,21,24,29)/b20-7+/t11?,12-/m1/s1.
What are the key properties of 5-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 418.48 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7068365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).