3-[(1S,2S)-1-[2-[3-(4-fluoro-3,5-dimethylphenyl)-4-oxo-2-[(3S)-3-phenylpyrrolidin-1-yl]-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

C45H46FN7O5 — CID 177155173

IUPAC3-[(1S,2S)-1-[2-[3-(4-fluoro-3,5-dimethylphenyl)-4-oxo-2-[(3S)-3-phenylpyrrolidin-1-yl]-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(N3CC[C@@H](c4ccccc4)C3)nc3c(c2=O)CCN(C(=O)c2cc4cc(C5CCOCC5)ccc4n2[C@@]2(c4noc(=O)[nH]4)C[C@@H]2C)C3)cc(C)c1F
InChIInChI=1S/C45H46FN7O5/c1-26-19-34(20-27(2)39(26)46)52-40(54)35-12-16-50(25-36(35)47-43(52)51-15-11-32(24-51)29-7-5-4-6-8-29)41(55)38-22-33-21-31(30-13-17-57-18-14-30)9-10-37(33)53(38)45(23-28(45)3)42-48-44(56)58-49-42/h4-10,19-22,28,30,32H,11-18,23-25H2,1-3H3,(H,48,49,56)/t28-,32+,45-/m0/s1
InChIKeyVKLGJXBMOKEKIC-KRZCDFPDSA-N
MW783.90 g/mol
LogP6.49
Rot. Bonds7

About 3-[(1S,2S)-1-[2-[3-(4-fluoro-3,5-dimethylphenyl)-4-oxo-2-[(3S)-3-phenylpyrrolidin-1-yl]-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-[(1S,2S)-1-[2-[3-(4-fluoro-3,5-dimethylphenyl)-4-oxo-2-[(3S)-3-phenylpyrrolidin-1-yl]-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 177155173) has the molecular formula C45H46FN7O5 and a molecular weight of 783.90 g/mol. Its IUPAC name is 3-[(1S,2S)-1-[2-[3-(4-fluoro-3,5-dimethylphenyl)-4-oxo-2-[(3S)-3-phenylpyrrolidin-1-yl]-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-[(1S,2S)-1-[2-[3-(4-fluoro-3,5-dimethylphenyl)-4-oxo-2-[(3S)-3-phenylpyrrolidin-1-yl]-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 CID177155173
Molecular FormulaC45H46FN7O5
Molecular Weight783.90 g/mol
Exact Mass783.35
IUPAC Name3-[(1S,2S)-1-[2-[3-(4-fluoro-3,5-dimethylphenyl)-4-oxo-2-[(3S)-3-phenylpyrrolidin-1-yl]-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(N3CC[C@@H](c4ccccc4)C3)nc3c(c2=O)CCN(C(=O)c2cc4cc(C5CCOCC5)ccc4n2[C@@]2(c4noc(=O)[nH]4)C[C@@H]2C)C3)cc(C)c1F
InChIInChI=1S/C45H46FN7O5/c1-26-19-34(20-27(2)39(26)46)52-40(54)35-12-16-50(25-36(35)47-43(52)51-15-11-32(24-51)29-7-5-4-6-8-29)41(55)38-22-33-21-31(30-13-17-57-18-14-30)9-10-37(33)53(38)45(23-28(45)3)42-48-44(56)58-49-42/h4-10,19-22,28,30,32H,11-18,23-25H2,1-3H3,(H,48,49,56)/t28-,32+,45-/m0/s1
InChIKeyVKLGJXBMOKEKIC-KRZCDFPDSA-N
XLogP6.49
TPSA131.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.90
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[(1S,2S)-1-[2-[3-(4-fluoro-3,5-dimethylphenyl)-4-oxo-2-[(3S)-3-phenylpyrrolidin-1-yl]-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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Related Compounds

3-[(1R,2S)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-2-(2-oxo-3-phenylimidazolidin-1-yl)-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 177155225
3-[(1S,2R)-1-[2-[3-[2-(methoxymethyl)phenyl]-4-oxo-2-(2-oxo-3-phenylimidazolidin-1-yl)-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 177155299
3-[(1R,2S)-1-[2-[(8S)-2-[3-(4-cyclopropylsulfonylphenyl)azetidin-1-yl]-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 177155134
3-[(1S,2R)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-2-[3-(3-methylsulfonylphenyl)azetidin-1-yl]-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 hydrogen
CID 177155150
3-[(1S,2R)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-2-[2-oxo-3-[(1S)-1-phenylethyl]imidazolidin-1-yl]-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 hydrogen
CID 177155313
3-[(1S,2R)-1-[2-[(8S)-3-(4-fluoro-3,5-dimethylphenyl)-2-[3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]-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 hydrogen
CID 177155194
3-[(1S,2R)-1-[2-[(8R)-2-[2-(4-cyclopropylsulfonylphenyl)ethylamino]-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 177155202
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
3-[(1S,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 177155179
3-[(1S,2S)-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 hydrogen
CID 177155209
3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
CID 139328259
3-[(1S,2S)-1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-(hydroxymethyl)cyclopropyl]-4H-1,2,4-oxadiazol-5-one
CID 139328308

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-1-[2-[3-(4-fluoro-3,5-dimethylphenyl)-4-oxo-2-[(3S)-3-phenylpyrrolidin-1-yl]-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-[(1S,2S)-1-[2-[3-(4-fluoro-3,5-dimethylphenyl)-4-oxo-2-[(3S)-3-phenylpyrrolidin-1-yl]-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 177155173) is 3-[(1S,2S)-1-[2-[3-(4-fluoro-3,5-dimethylphenyl)-4-oxo-2-[(3S)-3-phenylpyrrolidin-1-yl]-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-[(1S,2S)-1-[2-[3-(4-fluoro-3,5-dimethylphenyl)-4-oxo-2-[(3S)-3-phenylpyrrolidin-1-yl]-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-[(1S,2S)-1-[2-[3-(4-fluoro-3,5-dimethylphenyl)-4-oxo-2-[(3S)-3-phenylpyrrolidin-1-yl]-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(N3CC[C@@H](c4ccccc4)C3)nc3c(c2=O)CCN(C(=O)c2cc4cc(C5CCOCC5)ccc4n2[C@@]2(c4noc(=O)[nH]4)C[C@@H]2C)C3)cc(C)c1F.
What is the InChIKey of 3-[(1S,2S)-1-[2-[3-(4-fluoro-3,5-dimethylphenyl)-4-oxo-2-[(3S)-3-phenylpyrrolidin-1-yl]-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 VKLGJXBMOKEKIC-KRZCDFPDSA-N. The full InChI is InChI=1S/C45H46FN7O5/c1-26-19-34(20-27(2)39(26)46)52-40(54)35-12-16-50(25-36(35)47-43(52)51-15-11-32(24-51)29-7-5-4-6-8-29)41(55)38-22-33-21-31(30-13-17-57-18-14-30)9-10-37(33)53(38)45(23-28(45)3)42-48-44(56)58-49-42/h4-10,19-22,28,30,32H,11-18,23-25H2,1-3H3,(H,48,49,56)/t28-,32+,45-/m0/s1.
What are the key properties of 3-[(1S,2S)-1-[2-[3-(4-fluoro-3,5-dimethylphenyl)-4-oxo-2-[(3S)-3-phenylpyrrolidin-1-yl]-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-[(1S,2S)-1-[2-[3-(4-fluoro-3,5-dimethylphenyl)-4-oxo-2-[(3S)-3-phenylpyrrolidin-1-yl]-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 783.90 g/mol, XLogP of 6.49, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-1-[2-[3-(4-fluoro-3,5-dimethylphenyl)-4-oxo-2-[(3S)-3-phenylpyrrolidin-1-yl]-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 177155173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).