2-[3-[7-formyl-4-oxo-2-(2-oxo-3-phenylimidazolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]phenyl]acetic acid;3-(2-methylcyclopropyl)-4H-1,2,4-oxadiazol-5-one;2-methyl-5-(oxan-4-yl)-1H-indole

C45H48N8O8 — CID 177155118

IUPAC2-[3-[7-formyl-4-oxo-2-(2-oxo-3-phenylimidazolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]phenyl]acetic acid;3-(2-methylcyclopropyl)-4H-1,2,4-oxadiazol-5-one;2-methyl-5-(oxan-4-yl)-1H-indole
SMILESCC1CC1c1noc(=O)[nH]1.Cc1cc2cc(C3CCOCC3)ccc2[nH]1.O=CN1CCc2c(nc(N3CCN(c4ccccc4)C3=O)n(-c3cccc(CC(=O)O)c3)c2=O)C1
InChIInChI=1S/C25H23N5O5.C14H17NO.C6H8N2O2/c31-16-27-10-9-20-21(15-27)26-24(29-12-11-28(25(29)35)18-6-2-1-3-7-18)30(23(20)34)19-8-4-5-17(13-19)14-22(32)33;1-10-8-13-9-12(2-3-14(13)15-10)11-4-6-16-7-5-11;1-3-2-4(3)5-7-6(9)10-8-5/h1-8,13,16H,9-12,14-15H2,(H,32,33);2-3,8-9,11,15H,4-7H2,1H3;3-4H,2H2,1H3,(H,7,8,9)
InChIKeyZEPQBVOIAKSVGK-UHFFFAOYSA-N
MW828.93 g/mol
LogP5.68
Rot. Bonds8

About 2-[3-[7-formyl-4-oxo-2-(2-oxo-3-phenylimidazolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]phenyl]acetic acid;3-(2-methylcyclopropyl)-4H-1,2,4-oxadiazol-5-one;2-methyl-5-(oxan-4-yl)-1H-indole

2-[3-[7-formyl-4-oxo-2-(2-oxo-3-phenylimidazolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]phenyl]acetic acid;3-(2-methylcyclopropyl)-4H-1,2,4-oxadiazol-5-one;2-methyl-5-(oxan-4-yl)-1H-indole (PubChem CID 177155118) has the molecular formula C45H48N8O8 and a molecular weight of 828.93 g/mol. Its IUPAC name is 2-[3-[7-formyl-4-oxo-2-(2-oxo-3-phenylimidazolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]phenyl]acetic acid;3-(2-methylcyclopropyl)-4H-1,2,4-oxadiazol-5-one;2-methyl-5-(oxan-4-yl)-1H-indole.

Molecular Properties

Compound Name2-[3-[7-formyl-4-oxo-2-(2-oxo-3-phenylimidazolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]phenyl]acetic acid;3-(2-methylcyclopropyl)-4H-1,2,4-oxadiazol-5-one;2-methyl-5-(oxan-4-yl)-1H-indole
PubChem CID177155118
Molecular FormulaC45H48N8O8
Molecular Weight828.93 g/mol
Exact Mass828.36
IUPAC Name2-[3-[7-formyl-4-oxo-2-(2-oxo-3-phenylimidazolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]phenyl]acetic acid;3-(2-methylcyclopropyl)-4H-1,2,4-oxadiazol-5-one;2-methyl-5-(oxan-4-yl)-1H-indole
SMILESCC1CC1c1noc(=O)[nH]1.Cc1cc2cc(C3CCOCC3)ccc2[nH]1.O=CN1CCc2c(nc(N3CCN(c4ccccc4)C3=O)n(-c3cccc(CC(=O)O)c3)c2=O)C1
InChIInChI=1S/C25H23N5O5.C14H17NO.C6H8N2O2/c31-16-27-10-9-20-21(15-27)26-24(29-12-11-28(25(29)35)18-6-2-1-3-7-18)30(23(20)34)19-8-4-5-17(13-19)14-22(32)33;1-10-8-13-9-12(2-3-14(13)15-10)11-4-6-16-7-5-11;1-3-2-4(3)5-7-6(9)10-8-5/h1-8,13,16H,9-12,14-15H2,(H,32,33);2-3,8-9,11,15H,4-7H2,1H3;3-4H,2H2,1H3,(H,7,8,9)
InChIKeyZEPQBVOIAKSVGK-UHFFFAOYSA-N
XLogP5.68
TPSA199.96 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.93
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[3-[7-formyl-4-oxo-2-(2-oxo-3-phenylimidazolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]phenyl]acetic acid;3-(2-methylcyclopropyl)-4H-1,2,4-oxadiazol-5-one;2-methyl-5-(oxan-4-yl)-1H-indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[7-formyl-4-oxo-2-(2-oxo-3-phenylimidazolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]phenyl]acetic acid;3-(2-methylcyclopropyl)-4H-1,2,4-oxadiazol-5-one;2-methyl-5-(oxan-4-yl)-1H-indole?
The IUPAC name of 2-[3-[7-formyl-4-oxo-2-(2-oxo-3-phenylimidazolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]phenyl]acetic acid;3-(2-methylcyclopropyl)-4H-1,2,4-oxadiazol-5-one;2-methyl-5-(oxan-4-yl)-1H-indole (CID 177155118) is 2-[3-[7-formyl-4-oxo-2-(2-oxo-3-phenylimidazolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]phenyl]acetic acid;3-(2-methylcyclopropyl)-4H-1,2,4-oxadiazol-5-one;2-methyl-5-(oxan-4-yl)-1H-indole.
What is the SMILES notation for 2-[3-[7-formyl-4-oxo-2-(2-oxo-3-phenylimidazolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]phenyl]acetic acid;3-(2-methylcyclopropyl)-4H-1,2,4-oxadiazol-5-one;2-methyl-5-(oxan-4-yl)-1H-indole?
The canonical SMILES for 2-[3-[7-formyl-4-oxo-2-(2-oxo-3-phenylimidazolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]phenyl]acetic acid;3-(2-methylcyclopropyl)-4H-1,2,4-oxadiazol-5-one;2-methyl-5-(oxan-4-yl)-1H-indole is CC1CC1c1noc(=O)[nH]1.Cc1cc2cc(C3CCOCC3)ccc2[nH]1.O=CN1CCc2c(nc(N3CCN(c4ccccc4)C3=O)n(-c3cccc(CC(=O)O)c3)c2=O)C1.
What is the InChIKey of 2-[3-[7-formyl-4-oxo-2-(2-oxo-3-phenylimidazolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]phenyl]acetic acid;3-(2-methylcyclopropyl)-4H-1,2,4-oxadiazol-5-one;2-methyl-5-(oxan-4-yl)-1H-indole?
The InChIKey is ZEPQBVOIAKSVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O5.C14H17NO.C6H8N2O2/c31-16-27-10-9-20-21(15-27)26-24(29-12-11-28(25(29)35)18-6-2-1-3-7-18)30(23(20)34)19-8-4-5-17(13-19)14-22(32)33;1-10-8-13-9-12(2-3-14(13)15-10)11-4-6-16-7-5-11;1-3-2-4(3)5-7-6(9)10-8-5/h1-8,13,16H,9-12,14-15H2,(H,32,33);2-3,8-9,11,15H,4-7H2,1H3;3-4H,2H2,1H3,(H,7,8,9).
What are the key properties of 2-[3-[7-formyl-4-oxo-2-(2-oxo-3-phenylimidazolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]phenyl]acetic acid;3-(2-methylcyclopropyl)-4H-1,2,4-oxadiazol-5-one;2-methyl-5-(oxan-4-yl)-1H-indole?
2-[3-[7-formyl-4-oxo-2-(2-oxo-3-phenylimidazolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]phenyl]acetic acid;3-(2-methylcyclopropyl)-4H-1,2,4-oxadiazol-5-one;2-methyl-5-(oxan-4-yl)-1H-indole has a molecular weight of 828.93 g/mol, XLogP of 5.68, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[7-formyl-4-oxo-2-(2-oxo-3-phenylimidazolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]phenyl]acetic acid;3-(2-methylcyclopropyl)-4H-1,2,4-oxadiazol-5-one;2-methyl-5-(oxan-4-yl)-1H-indole is sourced from PubChem (CID 177155118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).