(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

C22H18N4O4 — CID 163075121

IUPAC(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
SMILESC[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@]21CC(n2cnc3ccccc3c2=O)C(=O)O1
InChIInChI=1S/C22H18N4O4/c1-12-18(27)26-16-9-5-3-7-14(16)22(21(26)24-12)10-17(20(29)30-22)25-11-23-15-8-4-2-6-13(15)19(25)28/h2-9,11-12,17,21,24H,10H2,1H3/t12-,17?,21-,22+/m0/s1
InChIKeyZVBIGFFAMBWOSA-HFHGKWQZSA-N
MW402.41 g/mol
LogP1.44
Rot. Bonds1

About (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

(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 (PubChem CID 163075121) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163075121
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Name(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
SMILESC[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@]21CC(n2cnc3ccccc3c2=O)C(=O)O1
InChIInChI=1S/C22H18N4O4/c1-12-18(27)26-16-9-5-3-7-14(16)22(21(26)24-12)10-17(20(29)30-22)25-11-23-15-8-4-2-6-13(15)19(25)28/h2-9,11-12,17,21,24H,10H2,1H3/t12-,17?,21-,22+/m0/s1
InChIKeyZVBIGFFAMBWOSA-HFHGKWQZSA-N
XLogP1.44
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@]21CC(n2cnc3ccccc3c2=O)C(=O)O1.
What is the InChIKey of (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?
The InChIKey is ZVBIGFFAMBWOSA-HFHGKWQZSA-N. The full InChI is InChI=1S/C22H18N4O4/c1-12-18(27)26-16-9-5-3-7-14(16)22(21(26)24-12)10-17(20(29)30-22)25-11-23-15-8-4-2-6-13(15)19(25)28/h2-9,11-12,17,21,24H,10H2,1H3/t12-,17?,21-,22+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 402.41 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163075121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).