6-hydroxy-5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-[(2R)-4-phenylbutan-2-yl]pyrimidine-2,4-dione

C26H29N3O6 — CID 40853374

IUPAC6-hydroxy-5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-[(2R)-4-phenylbutan-2-yl]pyrimidine-2,4-dione
SMILESCOc1c2c(cc3c1[C@@H](c1c(O)n([C@H](C)CCc4ccccc4)c(=O)[nH]c1=O)N(C)CC3)OCO2
InChIInChI=1S/C26H29N3O6/c1-15(9-10-16-7-5-4-6-8-16)29-25(31)20(24(30)27-26(29)32)21-19-17(11-12-28(21)2)13-18-22(23(19)33-3)35-14-34-18/h4-8,13,15,21,31H,9-12,14H2,1-3H3,(H,27,30,32)/t15-,21+/m1/s1
InChIKeyYECYBEOAUFSZEH-VFNWGFHPSA-N
MW479.53 g/mol
LogP2.75
Rot. Bonds6

About 6-hydroxy-5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-[(2R)-4-phenylbutan-2-yl]pyrimidine-2,4-dione

6-hydroxy-5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-[(2R)-4-phenylbutan-2-yl]pyrimidine-2,4-dione (PubChem CID 40853374) has the molecular formula C26H29N3O6 and a molecular weight of 479.53 g/mol. Its IUPAC name is 6-hydroxy-5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-[(2R)-4-phenylbutan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-[(2R)-4-phenylbutan-2-yl]pyrimidine-2,4-dione
PubChem CID40853374
Molecular FormulaC26H29N3O6
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC Name6-hydroxy-5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-[(2R)-4-phenylbutan-2-yl]pyrimidine-2,4-dione
SMILESCOc1c2c(cc3c1[C@@H](c1c(O)n([C@H](C)CCc4ccccc4)c(=O)[nH]c1=O)N(C)CC3)OCO2
InChIInChI=1S/C26H29N3O6/c1-15(9-10-16-7-5-4-6-8-16)29-25(31)20(24(30)27-26(29)32)21-19-17(11-12-28(21)2)13-18-22(23(19)33-3)35-14-34-18/h4-8,13,15,21,31H,9-12,14H2,1-3H3,(H,27,30,32)/t15-,21+/m1/s1
InChIKeyYECYBEOAUFSZEH-VFNWGFHPSA-N
XLogP2.75
TPSA106.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-hydroxy-5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-[(2R)-4-phenylbutan-2-yl]pyrimidine-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

1-[(2S)-butan-2-yl]-6-hydroxy-5-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-sulfanylidenepyrimidin-4-one
CID 27603576
1-cyclopropyl-6-hydroxy-5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-sulfanylidenepyrimidin-4-one
CID 3785784
1-(4-fluorophenyl)-6-hydroxy-5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-sulfanylidenepyrimidin-4-one
CID 3739918
6-hydroxy-5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1426791
1-(4-fluorophenyl)-6-hydroxy-5-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-sulfanylidenepyrimidin-4-one
CID 1427514
6-hydroxy-5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 3815738
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-phenylpropan-2-one
CID 3483694
6-hydroxy-5-(9-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-prop-2-enylpyrimidine-2,4-dione
CID 3843558
4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-ol;phthalic acid
CID 21155865
3-(4-chlorophenyl)-6-hydroxy-5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-methylpyrimidine-2,4-dione
CID 4868894
(5S)-5-(1H-indol-3-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 933042
(1R)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-phenylethanol
CID 25425942

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-[(2R)-4-phenylbutan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-[(2R)-4-phenylbutan-2-yl]pyrimidine-2,4-dione (CID 40853374) is 6-hydroxy-5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-[(2R)-4-phenylbutan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-[(2R)-4-phenylbutan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-[(2R)-4-phenylbutan-2-yl]pyrimidine-2,4-dione is COc1c2c(cc3c1[C@@H](c1c(O)n([C@H](C)CCc4ccccc4)c(=O)[nH]c1=O)N(C)CC3)OCO2.
What is the InChIKey of 6-hydroxy-5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-[(2R)-4-phenylbutan-2-yl]pyrimidine-2,4-dione?
The InChIKey is YECYBEOAUFSZEH-VFNWGFHPSA-N. The full InChI is InChI=1S/C26H29N3O6/c1-15(9-10-16-7-5-4-6-8-16)29-25(31)20(24(30)27-26(29)32)21-19-17(11-12-28(21)2)13-18-22(23(19)33-3)35-14-34-18/h4-8,13,15,21,31H,9-12,14H2,1-3H3,(H,27,30,32)/t15-,21+/m1/s1.
What are the key properties of 6-hydroxy-5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-[(2R)-4-phenylbutan-2-yl]pyrimidine-2,4-dione?
6-hydroxy-5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-[(2R)-4-phenylbutan-2-yl]pyrimidine-2,4-dione has a molecular weight of 479.53 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-[(2R)-4-phenylbutan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 40853374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).