(3aR,10aR)-2-(2-methyl-6-propan-2-ylpyrimidin-4-yl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid

C21H25N3O3 — CID 133113650

IUPAC(3aR,10aR)-2-(2-methyl-6-propan-2-ylpyrimidin-4-yl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid
SMILESCc1nc(C(C)C)cc(N2C[C@@H]3COc4ccccc4C[C@]3(C(=O)O)C2)n1
InChIInChI=1S/C21H25N3O3/c1-13(2)17-8-19(23-14(3)22-17)24-10-16-11-27-18-7-5-4-6-15(18)9-21(16,12-24)20(25)26/h4-8,13,16H,9-12H2,1-3H3,(H,25,26)/t16-,21+/m1/s1
InChIKeyBMTOIPDBGRAMGZ-IERDGZPVSA-N
MW367.45 g/mol
LogP3.05
Rot. Bonds3

About (3aR,10aR)-2-(2-methyl-6-propan-2-ylpyrimidin-4-yl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid

(3aR,10aR)-2-(2-methyl-6-propan-2-ylpyrimidin-4-yl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid (PubChem CID 133113650) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is (3aR,10aR)-2-(2-methyl-6-propan-2-ylpyrimidin-4-yl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid.

Molecular Properties

Compound Name(3aR,10aR)-2-(2-methyl-6-propan-2-ylpyrimidin-4-yl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid
PubChem CID133113650
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name(3aR,10aR)-2-(2-methyl-6-propan-2-ylpyrimidin-4-yl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid
SMILESCc1nc(C(C)C)cc(N2C[C@@H]3COc4ccccc4C[C@]3(C(=O)O)C2)n1
InChIInChI=1S/C21H25N3O3/c1-13(2)17-8-19(23-14(3)22-17)24-10-16-11-27-18-7-5-4-6-15(18)9-21(16,12-24)20(25)26/h4-8,13,16H,9-12H2,1-3H3,(H,25,26)/t16-,21+/m1/s1
InChIKeyBMTOIPDBGRAMGZ-IERDGZPVSA-N
XLogP3.05
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,10aR)-2-(2-methyl-6-propan-2-ylpyrimidin-4-yl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,10aR)-2-(2-methyl-6-propan-2-ylpyrimidin-4-yl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid?
The IUPAC name of (3aR,10aR)-2-(2-methyl-6-propan-2-ylpyrimidin-4-yl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid (CID 133113650) is (3aR,10aR)-2-(2-methyl-6-propan-2-ylpyrimidin-4-yl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid.
What is the SMILES notation for (3aR,10aR)-2-(2-methyl-6-propan-2-ylpyrimidin-4-yl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid?
The canonical SMILES for (3aR,10aR)-2-(2-methyl-6-propan-2-ylpyrimidin-4-yl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid is Cc1nc(C(C)C)cc(N2C[C@@H]3COc4ccccc4C[C@]3(C(=O)O)C2)n1.
What is the InChIKey of (3aR,10aR)-2-(2-methyl-6-propan-2-ylpyrimidin-4-yl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid?
The InChIKey is BMTOIPDBGRAMGZ-IERDGZPVSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-13(2)17-8-19(23-14(3)22-17)24-10-16-11-27-18-7-5-4-6-15(18)9-21(16,12-24)20(25)26/h4-8,13,16H,9-12H2,1-3H3,(H,25,26)/t16-,21+/m1/s1.
What are the key properties of (3aR,10aR)-2-(2-methyl-6-propan-2-ylpyrimidin-4-yl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid?
(3aR,10aR)-2-(2-methyl-6-propan-2-ylpyrimidin-4-yl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid has a molecular weight of 367.45 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10aR)-2-(2-methyl-6-propan-2-ylpyrimidin-4-yl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid is sourced from PubChem (CID 133113650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).