(9S)-11-[[5-[bis[6-hydroxy-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2-methoxyphenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C42H40N6O6S2 — CID 131664497

IUPAC(9S)-11-[[5-[bis[6-hydroxy-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2-methoxyphenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc(C(c2c(O)n(-c3cccc(C)c3)c(=S)[nH]c2=O)c2c(O)n(-c3cccc(C)c3)c(=S)[nH]c2=O)cc1CN1CC2C[C@@H](C1)Cn1c2cccc1=O
InChIInChI=1S/C42H40N6O6S2/c1-23-7-4-9-29(15-23)47-39(52)35(37(50)43-41(47)55)34(36-38(51)44-42(56)48(40(36)53)30-10-5-8-24(2)16-30)26-13-14-32(54-3)28(18-26)22-45-19-25-17-27(21-45)31-11-6-12-33(49)46(31)20-25/h4-16,18,25,27,34,52-53H,17,19-22H2,1-3H3,(H,43,50,55)(H,44,51,56)/t25-,27?/m0/s1
InChIKeyDOFVZXRMXBTNJC-PVCWFJFTSA-N
MW788.95 g/mol
LogP6.10
Rot. Bonds8

About (9S)-11-[[5-[bis[6-hydroxy-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2-methoxyphenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(9S)-11-[[5-[bis[6-hydroxy-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2-methoxyphenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 131664497) has the molecular formula C42H40N6O6S2 and a molecular weight of 788.95 g/mol. Its IUPAC name is (9S)-11-[[5-[bis[6-hydroxy-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2-methoxyphenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(9S)-11-[[5-[bis[6-hydroxy-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2-methoxyphenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID131664497
Molecular FormulaC42H40N6O6S2
Molecular Weight788.95 g/mol
Exact Mass788.25
IUPAC Name(9S)-11-[[5-[bis[6-hydroxy-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2-methoxyphenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc(C(c2c(O)n(-c3cccc(C)c3)c(=S)[nH]c2=O)c2c(O)n(-c3cccc(C)c3)c(=S)[nH]c2=O)cc1CN1CC2C[C@@H](C1)Cn1c2cccc1=O
InChIInChI=1S/C42H40N6O6S2/c1-23-7-4-9-29(15-23)47-39(52)35(37(50)43-41(47)55)34(36-38(51)44-42(56)48(40(36)53)30-10-5-8-24(2)16-30)26-13-14-32(54-3)28(18-26)22-45-19-25-17-27(21-45)31-11-6-12-33(49)46(31)20-25/h4-16,18,25,27,34,52-53H,17,19-22H2,1-3H3,(H,43,50,55)(H,44,51,56)/t25-,27?/m0/s1
InChIKeyDOFVZXRMXBTNJC-PVCWFJFTSA-N
XLogP6.10
TPSA150.51 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.95
LogP ≤ 56.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (9S)-11-[[5-[bis[6-hydroxy-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2-methoxyphenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

5-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methyl]-3-(2-methylphenyl)-6-oxo-2-sulfanylidenepyrimidin-4-olate
CID 3760436
6-hydroxy-5-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]methyl]-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 3428570
1-(2-chlorophenyl)-5-[[1-(2-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 5180195
(1R,9S)-11-[(5-bromo-2,4-dimethoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 52993533
(1R,9S)-11-[(2,4-dimethoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 872939
(2S,4R)-2-[4-methoxy-3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 40838896
1-(4-chlorophenyl)-5-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-hydroxypyrimidine-2,4-dione
CID 3594632
(1S,9S)-11-[(2-hydroxy-3-methoxy-5-nitrophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98121638
(1R,9S)-11-[(2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 767403
(3R)-3-(3,4-dimethoxyphenyl)-3-[3-hydroxy-4-oxo-6-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanamide
CID 124939423
(3S)-3-(3,4-dimethoxyphenyl)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanamide
CID 124879895
(9R)-11-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 44657793

Frequently Asked Questions

What is the IUPAC name of (9S)-11-[[5-[bis[6-hydroxy-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2-methoxyphenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (9S)-11-[[5-[bis[6-hydroxy-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2-methoxyphenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 131664497) is (9S)-11-[[5-[bis[6-hydroxy-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2-methoxyphenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (9S)-11-[[5-[bis[6-hydroxy-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2-methoxyphenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (9S)-11-[[5-[bis[6-hydroxy-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2-methoxyphenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1ccc(C(c2c(O)n(-c3cccc(C)c3)c(=S)[nH]c2=O)c2c(O)n(-c3cccc(C)c3)c(=S)[nH]c2=O)cc1CN1CC2C[C@@H](C1)Cn1c2cccc1=O.
What is the InChIKey of (9S)-11-[[5-[bis[6-hydroxy-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2-methoxyphenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is DOFVZXRMXBTNJC-PVCWFJFTSA-N. The full InChI is InChI=1S/C42H40N6O6S2/c1-23-7-4-9-29(15-23)47-39(52)35(37(50)43-41(47)55)34(36-38(51)44-42(56)48(40(36)53)30-10-5-8-24(2)16-30)26-13-14-32(54-3)28(18-26)22-45-19-25-17-27(21-45)31-11-6-12-33(49)46(31)20-25/h4-16,18,25,27,34,52-53H,17,19-22H2,1-3H3,(H,43,50,55)(H,44,51,56)/t25-,27?/m0/s1.
What are the key properties of (9S)-11-[[5-[bis[6-hydroxy-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2-methoxyphenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(9S)-11-[[5-[bis[6-hydroxy-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2-methoxyphenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 788.95 g/mol, XLogP of 6.10, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-11-[[5-[bis[6-hydroxy-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2-methoxyphenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 131664497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).