(3aR,9bR)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid

C20H24N4O4 — CID 72927583

IUPAC(3aR,9bR)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCNc1ncc(CN2C[C@@H]3c4ccc(OC)cc4OC[C@]3(C(=O)O)C2)cn1
InChIInChI=1S/C20H24N4O4/c1-3-21-19-22-7-13(8-23-19)9-24-10-16-15-5-4-14(27-2)6-17(15)28-12-20(16,11-24)18(25)26/h4-8,16H,3,9-12H2,1-2H3,(H,25,26)(H,21,22,23)/t16-,20-/m1/s1
InChIKeyVWEMAIIDTWMXQW-OXQOHEQNSA-N
MW384.44 g/mol
LogP1.98
Rot. Bonds6

About (3aR,9bR)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid

(3aR,9bR)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72927583) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is (3aR,9bR)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,9bR)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72927583
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name(3aR,9bR)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCNc1ncc(CN2C[C@@H]3c4ccc(OC)cc4OC[C@]3(C(=O)O)C2)cn1
InChIInChI=1S/C20H24N4O4/c1-3-21-19-22-7-13(8-23-19)9-24-10-16-15-5-4-14(27-2)6-17(15)28-12-20(16,11-24)18(25)26/h4-8,16H,3,9-12H2,1-2H3,(H,25,26)(H,21,22,23)/t16-,20-/m1/s1
InChIKeyVWEMAIIDTWMXQW-OXQOHEQNSA-N
XLogP1.98
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3aR,9bR)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

7-methoxy-2-[(4-methoxyphenyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 156604888
(3aR,9bR)-2-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72911741
2-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 156606213
(3aR,9bR)-2-[[3-(2-hydroxyethoxy)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72855391
(3aR,9bR)-2-[(6-methyl-2-pyridinyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72864854
(3aR,9bR)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72841261
[(3aS,9bS)-2-(1H-imidazol-5-ylmethyl)-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
CID 72878196
[(3aS,9bS)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
CID 72932199
[(3aS,9bS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
CID 72905415
(3aR,9bR)-2-(1H-imidazol-5-ylmethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72924151
(3aR,9bR)-2-(1H-imidazol-2-ylmethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72839953
(3S,4R)-4-(3-methoxyphenyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 70786136

Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,9bR)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid (CID 72927583) is (3aR,9bR)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,9bR)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,9bR)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid is CCNc1ncc(CN2C[C@@H]3c4ccc(OC)cc4OC[C@]3(C(=O)O)C2)cn1.
What is the InChIKey of (3aR,9bR)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is VWEMAIIDTWMXQW-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-3-21-19-22-7-13(8-23-19)9-24-10-16-15-5-4-14(27-2)6-17(15)28-12-20(16,11-24)18(25)26/h4-8,16H,3,9-12H2,1-2H3,(H,25,26)(H,21,22,23)/t16-,20-/m1/s1.
What are the key properties of (3aR,9bR)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,9bR)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 384.44 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72927583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).