(3aR,9bR)-2-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid

C18H22N4O4 — CID 72921684

IUPAC(3aR,9bR)-2-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOc1cccc2c1OC[C@]1(C(=O)O)CN(Cc3nc(C)nn3C)C[C@H]21
InChIInChI=1S/C18H22N4O4/c1-11-19-15(21(2)20-11)8-22-7-13-12-5-4-6-14(25-3)16(12)26-10-18(13,9-22)17(23)24/h4-6,13H,7-10H2,1-3H3,(H,23,24)/t13-,18-/m1/s1
InChIKeyIQPXXBOCXIGCSV-FZKQIMNGSA-N
MW358.40 g/mol
LogP1.19
Rot. Bonds4

About (3aR,9bR)-2-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid

(3aR,9bR)-2-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72921684) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is (3aR,9bR)-2-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,9bR)-2-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72921684
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name(3aR,9bR)-2-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOc1cccc2c1OC[C@]1(C(=O)O)CN(Cc3nc(C)nn3C)C[C@H]21
InChIInChI=1S/C18H22N4O4/c1-11-19-15(21(2)20-11)8-22-7-13-12-5-4-6-14(25-3)16(12)26-10-18(13,9-22)17(23)24/h4-6,13H,7-10H2,1-3H3,(H,23,24)/t13-,18-/m1/s1
InChIKeyIQPXXBOCXIGCSV-FZKQIMNGSA-N
XLogP1.19
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,9bR)-2-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-2-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,9bR)-2-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid (CID 72921684) is (3aR,9bR)-2-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,9bR)-2-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,9bR)-2-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid is COc1cccc2c1OC[C@]1(C(=O)O)CN(Cc3nc(C)nn3C)C[C@H]21.
What is the InChIKey of (3aR,9bR)-2-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is IQPXXBOCXIGCSV-FZKQIMNGSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-11-19-15(21(2)20-11)8-22-7-13-12-5-4-6-14(25-3)16(12)26-10-18(13,9-22)17(23)24/h4-6,13H,7-10H2,1-3H3,(H,23,24)/t13-,18-/m1/s1.
What are the key properties of (3aR,9bR)-2-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,9bR)-2-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 358.40 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-2-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72921684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).