[(1R)-1-[3-[(3'R,3aS,4S)-2,2-dimethyl-1,2'-dioxospiro[3,3a-dihydroimidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate

C29H30N4O6 — CID 162928345

IUPAC[(1R)-1-[3-[(3'R,3aS,4S)-2,2-dimethyl-1,2'-dioxospiro[3,3a-dihydroimidazo[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(C)(C)N[C@@H]12)C(C)C
InChIInChI=1S/C29H30N4O6/c1-15(2)22(38-16(3)34)23-30-19-12-8-6-10-17(19)24(35)32(23)21-14-29(39-25(21)36)18-11-7-9-13-20(18)33-26(29)31-28(4,5)27(33)37/h6-13,15,21-22,26,31H,14H2,1-5H3/t21-,22-,26+,29+/m1/s1
InChIKeyIMOPNDYCCIZBPJ-ZLNVNOGBSA-N
MW530.58 g/mol
LogP3.09
Rot. Bonds4

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

[(1R)-1-[3-[(3'R,3aS,4S)-2,2-dimethyl-1,2'-dioxospiro[3,3a-dihydroimidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate (PubChem CID 162928345) has the molecular formula C29H30N4O6 and a molecular weight of 530.58 g/mol. Its IUPAC name is [(1R)-1-[3-[(3'R,3aS,4S)-2,2-dimethyl-1,2'-dioxospiro[3,3a-dihydroimidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate.

Molecular Properties

Compound Name[(1R)-1-[3-[(3'R,3aS,4S)-2,2-dimethyl-1,2'-dioxospiro[3,3a-dihydroimidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate
PubChem CID162928345
Molecular FormulaC29H30N4O6
Molecular Weight530.58 g/mol
Exact Mass530.22
IUPAC Name[(1R)-1-[3-[(3'R,3aS,4S)-2,2-dimethyl-1,2'-dioxospiro[3,3a-dihydroimidazo[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(C)(C)N[C@@H]12)C(C)C
InChIInChI=1S/C29H30N4O6/c1-15(2)22(38-16(3)34)23-30-19-12-8-6-10-17(19)24(35)32(23)21-14-29(39-25(21)36)18-11-7-9-13-20(18)33-26(29)31-28(4,5)27(33)37/h6-13,15,21-22,26,31H,14H2,1-5H3/t21-,22-,26+,29+/m1/s1
InChIKeyIMOPNDYCCIZBPJ-ZLNVNOGBSA-N
XLogP3.09
TPSA119.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

[(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
[(1R)-1-[3-[(3'S,3aS,4S)-3-hydroxy-2,2-dimethyl-1,2'-dioxospiro[3aH-imidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]ethyl] acetate
CID 162852202
[4'-[2-(1-hydroxy-2-methylpropyl)-4-oxoquinazolin-3-yl]-2,2-dimethyl-1,5'-dioxospiro[3aH-imidazo[1,2-a]indole-4,2'-oxolane]-3-yl] acetate
CID 78302585
[(3aR,4R,4'S)-4'-[2-[(1R)-1-hydroxy-2-methylpropyl]-4-oxoquinazolin-3-yl]-2,2-dimethyl-1,5'-dioxospiro[3aH-imidazo[1,2-a]indole-4,2'-oxolane]-3-yl] acetate
CID 3085229
(2R,3'S,3aS,4S)-2-methyl-3'-[2-(2-methylpropanoyl)-4-oxoquinazolin-3-yl]spiro[3,3a-dihydro-2H-imidazo[1,2-a]indole-4,5'-oxolane]-1,2'-dione
CID 162992146
CID 163109219
CID 163109219
(2S,3aS,4R)-2-methyl-3'-(4-oxoquinazolin-3-yl)spiro[3,3a-dihydro-2H-imidazo[1,2-a]indole-4,5'-oxolane]-1,2'-dione
CID 163075121
(1R,2'S,3'aS,12R,14R)-2',12-dimethylspiro[13-oxa-2,10,17-triazatetracyclo[10.3.2.02,11.04,9]heptadeca-4,6,8,10-tetraene-14,4'-3,3a-dihydro-2H-imidazo[1,2-a]indole]-1',3,16-trione
CID 15224333
(2'S,3'aS,12R,14S)-2',12-dimethylspiro[13-oxa-2,10,17-triazatetracyclo[10.3.2.02,11.04,9]heptadeca-4,6,8,10-tetraene-14,4'-3,3a-dihydro-2H-imidazo[1,2-a]indole]-1',3,16-trione
CID 163025301
(1S,4R)-4-[[(3aR,4S)-4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-methoxy-1-propan-2-yl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
CID 156583060
(4S)-4-[[(3aS,4S)-4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-propan-2-ylidene-4H-pyrazino[2,1-b]quinazoline-3,6-dione
CID 162932782
3-(4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl)-2-(4-oxoquinazolin-3-yl)propanoic acid
CID 45359180

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[3-[(3'R,3aS,4S)-2,2-dimethyl-1,2'-dioxospiro[3,3a-dihydroimidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate?
The IUPAC name of [(1R)-1-[3-[(3'R,3aS,4S)-2,2-dimethyl-1,2'-dioxospiro[3,3a-dihydroimidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate (CID 162928345) is [(1R)-1-[3-[(3'R,3aS,4S)-2,2-dimethyl-1,2'-dioxospiro[3,3a-dihydroimidazo[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-[(3'R,3aS,4S)-2,2-dimethyl-1,2'-dioxospiro[3,3a-dihydroimidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate?
The canonical SMILES for [(1R)-1-[3-[(3'R,3aS,4S)-2,2-dimethyl-1,2'-dioxospiro[3,3a-dihydroimidazo[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(C)(C)N[C@@H]12)C(C)C.
What is the InChIKey of [(1R)-1-[3-[(3'R,3aS,4S)-2,2-dimethyl-1,2'-dioxospiro[3,3a-dihydroimidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate?
The InChIKey is IMOPNDYCCIZBPJ-ZLNVNOGBSA-N. The full InChI is InChI=1S/C29H30N4O6/c1-15(2)22(38-16(3)34)23-30-19-12-8-6-10-17(19)24(35)32(23)21-14-29(39-25(21)36)18-11-7-9-13-20(18)33-26(29)31-28(4,5)27(33)37/h6-13,15,21-22,26,31H,14H2,1-5H3/t21-,22-,26+,29+/m1/s1.
What are the key properties of [(1R)-1-[3-[(3'R,3aS,4S)-2,2-dimethyl-1,2'-dioxospiro[3,3a-dihydroimidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate?
[(1R)-1-[3-[(3'R,3aS,4S)-2,2-dimethyl-1,2'-dioxospiro[3,3a-dihydroimidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate has a molecular weight of 530.58 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[3-[(3'R,3aS,4S)-2,2-dimethyl-1,2'-dioxospiro[3,3a-dihydroimidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate is sourced from PubChem (CID 162928345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).