[(1R)-1-[3-[(2R,3'S,3aS,4R)-2-methyl-1,2'-dioxospiro[3,3a-dihydro-2H-imidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate

C28H28N4O6 — CID 119026073

IUPAC[(1R)-1-[3-[(2R,3'S,3aS,4R)-2-methyl-1,2'-dioxospiro[3,3a-dihydro-2H-imidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate
SMILESCC(=O)O[C@@H](c1nc2ccccc2c(=O)n1[C@H]1C[C@@]2(OC1=O)c1ccccc1N1C(=O)[C@@H](C)N[C@@H]12)C(C)C
InChIInChI=1S/C28H28N4O6/c1-14(2)22(37-16(4)33)23-30-19-11-7-5-9-17(19)25(35)31(23)21-13-28(38-26(21)36)18-10-6-8-12-20(18)32-24(34)15(3)29-27(28)32/h5-12,14-15,21-22,27,29H,13H2,1-4H3/t15-,21+,22-,27+,28-/m1/s1
InChIKeyUQWRSTHNSHDTCA-XMSKDFDWSA-N
MW516.55 g/mol
LogP2.70
Rot. Bonds4

About [(1R)-1-[3-[(2R,3'S,3aS,4R)-2-methyl-1,2'-dioxospiro[3,3a-dihydro-2H-imidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate

[(1R)-1-[3-[(2R,3'S,3aS,4R)-2-methyl-1,2'-dioxospiro[3,3a-dihydro-2H-imidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate (PubChem CID 119026073) has the molecular formula C28H28N4O6 and a molecular weight of 516.55 g/mol. Its IUPAC name is [(1R)-1-[3-[(2R,3'S,3aS,4R)-2-methyl-1,2'-dioxospiro[3,3a-dihydro-2H-imidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate.

Molecular Properties

Compound Name[(1R)-1-[3-[(2R,3'S,3aS,4R)-2-methyl-1,2'-dioxospiro[3,3a-dihydro-2H-imidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate
PubChem CID119026073
Molecular FormulaC28H28N4O6
Molecular Weight516.55 g/mol
Exact Mass516.20
IUPAC Name[(1R)-1-[3-[(2R,3'S,3aS,4R)-2-methyl-1,2'-dioxospiro[3,3a-dihydro-2H-imidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate
SMILESCC(=O)O[C@@H](c1nc2ccccc2c(=O)n1[C@H]1C[C@@]2(OC1=O)c1ccccc1N1C(=O)[C@@H](C)N[C@@H]12)C(C)C
InChIInChI=1S/C28H28N4O6/c1-14(2)22(37-16(4)33)23-30-19-11-7-5-9-17(19)25(35)31(23)21-13-28(38-26(21)36)18-10-6-8-12-20(18)32-24(34)15(3)29-27(28)32/h5-12,14-15,21-22,27,29H,13H2,1-4H3/t15-,21+,22-,27+,28-/m1/s1
InChIKeyUQWRSTHNSHDTCA-XMSKDFDWSA-N
XLogP2.70
TPSA119.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(1R)-1-[3-[(2R,3'S,3aS,4R)-2-methyl-1,2'-dioxospiro[3,3a-dihydro-2H-imidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[3-[(2R,3'S,3aS,4R)-2-methyl-1,2'-dioxospiro[3,3a-dihydro-2H-imidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate?
The IUPAC name of [(1R)-1-[3-[(2R,3'S,3aS,4R)-2-methyl-1,2'-dioxospiro[3,3a-dihydro-2H-imidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate (CID 119026073) is [(1R)-1-[3-[(2R,3'S,3aS,4R)-2-methyl-1,2'-dioxospiro[3,3a-dihydro-2H-imidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate.
What is the SMILES notation for [(1R)-1-[3-[(2R,3'S,3aS,4R)-2-methyl-1,2'-dioxospiro[3,3a-dihydro-2H-imidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate?
The canonical SMILES for [(1R)-1-[3-[(2R,3'S,3aS,4R)-2-methyl-1,2'-dioxospiro[3,3a-dihydro-2H-imidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate is CC(=O)O[C@@H](c1nc2ccccc2c(=O)n1[C@H]1C[C@@]2(OC1=O)c1ccccc1N1C(=O)[C@@H](C)N[C@@H]12)C(C)C.
What is the InChIKey of [(1R)-1-[3-[(2R,3'S,3aS,4R)-2-methyl-1,2'-dioxospiro[3,3a-dihydro-2H-imidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate?
The InChIKey is UQWRSTHNSHDTCA-XMSKDFDWSA-N. The full InChI is InChI=1S/C28H28N4O6/c1-14(2)22(37-16(4)33)23-30-19-11-7-5-9-17(19)25(35)31(23)21-13-28(38-26(21)36)18-10-6-8-12-20(18)32-24(34)15(3)29-27(28)32/h5-12,14-15,21-22,27,29H,13H2,1-4H3/t15-,21+,22-,27+,28-/m1/s1.
What are the key properties of [(1R)-1-[3-[(2R,3'S,3aS,4R)-2-methyl-1,2'-dioxospiro[3,3a-dihydro-2H-imidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate?
[(1R)-1-[3-[(2R,3'S,3aS,4R)-2-methyl-1,2'-dioxospiro[3,3a-dihydro-2H-imidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate has a molecular weight of 516.55 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[3-[(2R,3'S,3aS,4R)-2-methyl-1,2'-dioxospiro[3,3a-dihydro-2H-imidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate is sourced from PubChem (CID 119026073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).