[(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

C29H30N4O7 — CID 3085229

IUPAC[(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
SMILESCC(=O)ON1[C@H]2N(C(=O)C1(C)C)c1ccccc1[C@]21C[C@H](n2c([C@H](O)C(C)C)nc3ccccc3c2=O)C(=O)O1
InChIInChI=1S/C29H30N4O7/c1-15(2)22(35)23-30-19-12-8-6-10-17(19)24(36)31(23)21-14-29(39-25(21)37)18-11-7-9-13-20(18)32-26(29)33(40-16(3)34)28(4,5)27(32)38/h6-13,15,21-22,26,35H,14H2,1-5H3/t21-,22+,26+,29+/m0/s1
InChIKeyBYQPJOSRJIDYTP-YPMWMNAPSA-N
MW546.58 g/mol
LogP2.71
Rot. Bonds4

About [(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

[(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 (PubChem CID 3085229) has the molecular formula C29H30N4O7 and a molecular weight of 546.58 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID3085229
Molecular FormulaC29H30N4O7
Molecular Weight546.58 g/mol
Exact Mass546.21
IUPAC Name[(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
SMILESCC(=O)ON1[C@H]2N(C(=O)C1(C)C)c1ccccc1[C@]21C[C@H](n2c([C@H](O)C(C)C)nc3ccccc3c2=O)C(=O)O1
InChIInChI=1S/C29H30N4O7/c1-15(2)22(35)23-30-19-12-8-6-10-17(19)24(36)31(23)21-14-29(39-25(21)37)18-11-7-9-13-20(18)32-26(29)33(40-16(3)34)28(4,5)27(32)38/h6-13,15,21-22,26,35H,14H2,1-5H3/t21-,22+,26+,29+/m0/s1
InChIKeyBYQPJOSRJIDYTP-YPMWMNAPSA-N
XLogP2.71
TPSA131.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.58
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(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 with MolForge

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Related Compounds

[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
[(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
[(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
[(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
(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
(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
(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'aR,12R,14R)-2'-butan-2-yl-12-methylspiro[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 156581721
N-[2-[(1S)-1-hydroxy-2-methylpropyl]-4-oxoquinazolin-3-yl]acetamide
CID 10912745
(2'S,3'aR,11R,13S,15R)-15-hydroxy-2',16,16-trimethylspiro[14-oxa-2,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7-tetraene-13,4'-3,3a-dihydro-2H-imidazo[1,2-a]indole]-1',9,17-trione
CID 139591088

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)ON1[C@H]2N(C(=O)C1(C)C)c1ccccc1[C@]21C[C@H](n2c([C@H](O)C(C)C)nc3ccccc3c2=O)C(=O)O1.
What is the InChIKey of [(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?
The InChIKey is BYQPJOSRJIDYTP-YPMWMNAPSA-N. The full InChI is InChI=1S/C29H30N4O7/c1-15(2)22(35)23-30-19-12-8-6-10-17(19)24(36)31(23)21-14-29(39-25(21)37)18-11-7-9-13-20(18)32-26(29)33(40-16(3)34)28(4,5)27(32)38/h6-13,15,21-22,26,35H,14H2,1-5H3/t21-,22+,26+,29+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 546.58 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 3085229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).