formic acid;methyl 2-[[(3aS,6aS)-5-(4-oxo-3H-quinazoline-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]amino]acetate

C20H22N4O8 — CID 171338656

IUPACformic acid;methyl 2-[[(3aS,6aS)-5-(4-oxo-3H-quinazoline-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@]12COC[C@@H]1CN(C(=O)c1nc3ccccc3c(=O)[nH]1)C2.O=CO
InChIInChI=1S/C19H20N4O6.CH2O2/c1-28-14(24)6-20-18(27)19-9-23(7-11(19)8-29-10-19)17(26)15-21-13-5-3-2-4-12(13)16(25)22-15;2-1-3/h2-5,11H,6-10H2,1H3,(H,20,27)(H,21,22,25);1H,(H,2,3)/t11-,19-;/m0./s1
InChIKeyQEOJQXICBFMXQI-ZWLLKMRYSA-N
MW446.42 g/mol
LogP-1.00
Rot. Bonds4

About formic acid;methyl 2-[[(3aS,6aS)-5-(4-oxo-3H-quinazoline-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]amino]acetate

formic acid;methyl 2-[[(3aS,6aS)-5-(4-oxo-3H-quinazoline-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]amino]acetate (PubChem CID 171338656) has the molecular formula C20H22N4O8 and a molecular weight of 446.42 g/mol. Its IUPAC name is formic acid;methyl 2-[[(3aS,6aS)-5-(4-oxo-3H-quinazoline-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]amino]acetate.

Molecular Properties

Compound Nameformic acid;methyl 2-[[(3aS,6aS)-5-(4-oxo-3H-quinazoline-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]amino]acetate
PubChem CID171338656
Molecular FormulaC20H22N4O8
Molecular Weight446.42 g/mol
Exact Mass446.14
IUPAC Nameformic acid;methyl 2-[[(3aS,6aS)-5-(4-oxo-3H-quinazoline-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@]12COC[C@@H]1CN(C(=O)c1nc3ccccc3c(=O)[nH]1)C2.O=CO
InChIInChI=1S/C19H20N4O6.CH2O2/c1-28-14(24)6-20-18(27)19-9-23(7-11(19)8-29-10-19)17(26)15-21-13-5-3-2-4-12(13)16(25)22-15;2-1-3/h2-5,11H,6-10H2,1H3,(H,20,27)(H,21,22,25);1H,(H,2,3)/t11-,19-;/m0./s1
InChIKeyQEOJQXICBFMXQI-ZWLLKMRYSA-N
XLogP-1.00
TPSA167.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 5-1.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze formic acid;methyl 2-[[(3aS,6aS)-5-(4-oxo-3H-quinazoline-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]amino]acetate with MolForge

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Related Compounds

formic acid;methyl 2-[[(3aS,6aS)-5-[3-(2-oxo-1-pyridinyl)propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]amino]acetate
CID 171338990
8a-ethyl-7-(4-oxo-3H-quinazoline-2-carbonyl)-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 146046870
2-(4-acetylpiperazine-1-carbonyl)-3H-quinazolin-4-one
CID 135966308
methyl 2-[[(3aS,6aS)-5-(9H-fluoren-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]amino]acetate
CID 170511827
2-[(3S)-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]morpholine-4-carbonyl]-3H-quinazolin-4-one
CID 136738161
2-[(3R,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-3H-quinazolin-4-one
CID 137248565
1-[(3R,4S)-4-hydroxy-1-(4-oxo-3H-quinazoline-2-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 137293752
(1S,5R)-7-(4-oxo-3H-quinazoline-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155912818
2-cyclopentyl-N-[[1-(4-oxo-3H-quinazoline-2-carbonyl)piperidin-4-yl]methyl]acetamide
CID 137200046
2-(3-hydroxy-4-methylpiperidine-1-carbonyl)-3H-quinazolin-4-one
CID 136911292
methyl (3aS,6aS)-5-(2-phenylmethoxybenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 162638637
formic acid;(1S,5R)-4-(4-oxo-3H-quinazoline-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 155940429

Frequently Asked Questions

What is the IUPAC name of formic acid;methyl 2-[[(3aS,6aS)-5-(4-oxo-3H-quinazoline-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]amino]acetate?
The IUPAC name of formic acid;methyl 2-[[(3aS,6aS)-5-(4-oxo-3H-quinazoline-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]amino]acetate (CID 171338656) is formic acid;methyl 2-[[(3aS,6aS)-5-(4-oxo-3H-quinazoline-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]amino]acetate.
What is the SMILES notation for formic acid;methyl 2-[[(3aS,6aS)-5-(4-oxo-3H-quinazoline-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]amino]acetate?
The canonical SMILES for formic acid;methyl 2-[[(3aS,6aS)-5-(4-oxo-3H-quinazoline-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]amino]acetate is COC(=O)CNC(=O)[C@@]12COC[C@@H]1CN(C(=O)c1nc3ccccc3c(=O)[nH]1)C2.O=CO.
What is the InChIKey of formic acid;methyl 2-[[(3aS,6aS)-5-(4-oxo-3H-quinazoline-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]amino]acetate?
The InChIKey is QEOJQXICBFMXQI-ZWLLKMRYSA-N. The full InChI is InChI=1S/C19H20N4O6.CH2O2/c1-28-14(24)6-20-18(27)19-9-23(7-11(19)8-29-10-19)17(26)15-21-13-5-3-2-4-12(13)16(25)22-15;2-1-3/h2-5,11H,6-10H2,1H3,(H,20,27)(H,21,22,25);1H,(H,2,3)/t11-,19-;/m0./s1.
What are the key properties of formic acid;methyl 2-[[(3aS,6aS)-5-(4-oxo-3H-quinazoline-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]amino]acetate?
formic acid;methyl 2-[[(3aS,6aS)-5-(4-oxo-3H-quinazoline-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]amino]acetate has a molecular weight of 446.42 g/mol, XLogP of -1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;methyl 2-[[(3aS,6aS)-5-(4-oxo-3H-quinazoline-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]amino]acetate is sourced from PubChem (CID 171338656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).