3-[(1R,2R)-1-[2-[(8S)-2-[2-(4-cyclopropylsulfonylphenyl)ethoxy]-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

C47H49FN6O8S — CID 177155263

IUPAC3-[(1R,2R)-1-[2-[(8S)-2-[2-(4-cyclopropylsulfonylphenyl)ethoxy]-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1cc(-n2c(OCCc3ccc(S(=O)(=O)C4CC4)cc3)nc3c(c2=O)CCN(C(=O)c2cc4cc(C5CCOCC5)ccc4n2[C@]2(c4noc(=O)[nH]4)C[C@H]2C)[C@H]3C)cc(C)c1F
InChIInChI=1S/C47H49FN6O8S/c1-26-21-34(22-27(2)40(26)48)53-42(55)37-13-17-52(29(4)41(37)49-45(53)61-20-14-30-5-8-35(9-6-30)63(58,59)36-10-11-36)43(56)39-24-33-23-32(31-15-18-60-19-16-31)7-12-38(33)54(39)47(25-28(47)3)44-50-46(57)62-51-44/h5-9,12,21-24,28-29,31,36H,10-11,13-20,25H2,1-4H3,(H,50,51,57)/t28-,29+,47-/m1/s1
InChIKeyUQYRIPQUUSNARJ-PJYKUIQESA-N
MW877.01 g/mol
LogP6.61
Rot. Bonds11

About 3-[(1R,2R)-1-[2-[(8S)-2-[2-(4-cyclopropylsulfonylphenyl)ethoxy]-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

3-[(1R,2R)-1-[2-[(8S)-2-[2-(4-cyclopropylsulfonylphenyl)ethoxy]-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 177155263) has the molecular formula C47H49FN6O8S and a molecular weight of 877.01 g/mol. Its IUPAC name is 3-[(1R,2R)-1-[2-[(8S)-2-[2-(4-cyclopropylsulfonylphenyl)ethoxy]-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[(1R,2R)-1-[2-[(8S)-2-[2-(4-cyclopropylsulfonylphenyl)ethoxy]-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID177155263
Molecular FormulaC47H49FN6O8S
Molecular Weight877.01 g/mol
Exact Mass876.33
IUPAC Name3-[(1R,2R)-1-[2-[(8S)-2-[2-(4-cyclopropylsulfonylphenyl)ethoxy]-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1cc(-n2c(OCCc3ccc(S(=O)(=O)C4CC4)cc3)nc3c(c2=O)CCN(C(=O)c2cc4cc(C5CCOCC5)ccc4n2[C@]2(c4noc(=O)[nH]4)C[C@H]2C)[C@H]3C)cc(C)c1F
InChIInChI=1S/C47H49FN6O8S/c1-26-21-34(22-27(2)40(26)48)53-42(55)37-13-17-52(29(4)41(37)49-45(53)61-20-14-30-5-8-35(9-6-30)63(58,59)36-10-11-36)43(56)39-24-33-23-32(31-15-18-60-19-16-31)7-12-38(33)54(39)47(25-28(47)3)44-50-46(57)62-51-44/h5-9,12,21-24,28-29,31,36H,10-11,13-20,25H2,1-4H3,(H,50,51,57)/t28-,29+,47-/m1/s1
InChIKeyUQYRIPQUUSNARJ-PJYKUIQESA-N
XLogP6.61
TPSA171.62 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.01
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 3-[(1R,2R)-1-[2-[(8S)-2-[2-(4-cyclopropylsulfonylphenyl)ethoxy]-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R)-1-[2-[(8S)-2-[2-(4-cyclopropylsulfonylphenyl)ethoxy]-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[(1R,2R)-1-[2-[(8S)-2-[2-(4-cyclopropylsulfonylphenyl)ethoxy]-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 177155263) is 3-[(1R,2R)-1-[2-[(8S)-2-[2-(4-cyclopropylsulfonylphenyl)ethoxy]-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[(1R,2R)-1-[2-[(8S)-2-[2-(4-cyclopropylsulfonylphenyl)ethoxy]-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[(1R,2R)-1-[2-[(8S)-2-[2-(4-cyclopropylsulfonylphenyl)ethoxy]-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is Cc1cc(-n2c(OCCc3ccc(S(=O)(=O)C4CC4)cc3)nc3c(c2=O)CCN(C(=O)c2cc4cc(C5CCOCC5)ccc4n2[C@]2(c4noc(=O)[nH]4)C[C@H]2C)[C@H]3C)cc(C)c1F.
What is the InChIKey of 3-[(1R,2R)-1-[2-[(8S)-2-[2-(4-cyclopropylsulfonylphenyl)ethoxy]-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is UQYRIPQUUSNARJ-PJYKUIQESA-N. The full InChI is InChI=1S/C47H49FN6O8S/c1-26-21-34(22-27(2)40(26)48)53-42(55)37-13-17-52(29(4)41(37)49-45(53)61-20-14-30-5-8-35(9-6-30)63(58,59)36-10-11-36)43(56)39-24-33-23-32(31-15-18-60-19-16-31)7-12-38(33)54(39)47(25-28(47)3)44-50-46(57)62-51-44/h5-9,12,21-24,28-29,31,36H,10-11,13-20,25H2,1-4H3,(H,50,51,57)/t28-,29+,47-/m1/s1.
What are the key properties of 3-[(1R,2R)-1-[2-[(8S)-2-[2-(4-cyclopropylsulfonylphenyl)ethoxy]-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?
3-[(1R,2R)-1-[2-[(8S)-2-[2-(4-cyclopropylsulfonylphenyl)ethoxy]-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 877.01 g/mol, XLogP of 6.61, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R)-1-[2-[(8S)-2-[2-(4-cyclopropylsulfonylphenyl)ethoxy]-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 177155263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).