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

C44H44N8O7 — CID 177155299

IUPAC3-[(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
SMILESCOCc1ccccc1-n1c(N2CCN(c3ccccc3)C2=O)nc2c(c1=O)CCN(C(=O)c1cc3cc(C4CCOCC4)ccc3n1[C@@]1(c3noc(=O)[nH]3)C[C@H]1C)C2
InChIInChI=1S/C44H44N8O7/c1-27-24-44(27,40-46-42(55)59-47-40)52-36-13-12-29(28-15-20-58-21-16-28)22-31(36)23-37(52)39(54)48-17-14-33-34(25-48)45-41(50-19-18-49(43(50)56)32-9-4-3-5-10-32)51(38(33)53)35-11-7-6-8-30(35)26-57-2/h3-13,22-23,27-28H,14-21,24-26H2,1-2H3,(H,46,47,55)/t27-,44+/m1/s1
InChIKeyYYUJANGJXYZDDQ-WWUDGXSDSA-N
MW796.88 g/mol
LogP5.33
Rot. Bonds9

About 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

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 (PubChem CID 177155299) has the molecular formula C44H44N8O7 and a molecular weight of 796.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID177155299
Molecular FormulaC44H44N8O7
Molecular Weight796.88 g/mol
Exact Mass796.33
IUPAC Name3-[(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
SMILESCOCc1ccccc1-n1c(N2CCN(c3ccccc3)C2=O)nc2c(c1=O)CCN(C(=O)c1cc3cc(C4CCOCC4)ccc3n1[C@@]1(c3noc(=O)[nH]3)C[C@H]1C)C2
InChIInChI=1S/C44H44N8O7/c1-27-24-44(27,40-46-42(55)59-47-40)52-36-13-12-29(28-15-20-58-21-16-28)22-31(36)23-37(52)39(54)48-17-14-33-34(25-48)45-41(50-19-18-49(43(50)56)32-9-4-3-5-10-32)51(38(33)53)35-11-7-6-8-30(35)26-57-2/h3-13,22-23,27-28H,14-21,24-26H2,1-2H3,(H,46,47,55)/t27-,44+/m1/s1
InChIKeyYYUJANGJXYZDDQ-WWUDGXSDSA-N
XLogP5.33
TPSA161.03 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.88
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCc1ccccc1-n1c(N2CCN(c3ccccc3)C2=O)nc2c(c1=O)CCN(C(=O)c1cc3cc(C4CCOCC4)ccc3n1[C@@]1(c3noc(=O)[nH]3)C[C@H]1C)C2.
What is the InChIKey of 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?
The InChIKey is YYUJANGJXYZDDQ-WWUDGXSDSA-N. The full InChI is InChI=1S/C44H44N8O7/c1-27-24-44(27,40-46-42(55)59-47-40)52-36-13-12-29(28-15-20-58-21-16-28)22-31(36)23-37(52)39(54)48-17-14-33-34(25-48)45-41(50-19-18-49(43(50)56)32-9-4-3-5-10-32)51(38(33)53)35-11-7-6-8-30(35)26-57-2/h3-13,22-23,27-28H,14-21,24-26H2,1-2H3,(H,46,47,55)/t27-,44+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 796.88 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177155299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).