(3S,3aS,6aS)-N-(2-chlorophenyl)-1-methyl-3-(2-methylpyrimidin-4-yl)oxy-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide

C19H20ClN5O3 — CID 146119957

IUPAC(3S,3aS,6aS)-N-(2-chlorophenyl)-1-methyl-3-(2-methylpyrimidin-4-yl)oxy-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide
SMILESCc1nccc(O[C@@H]2C(=O)N(C)[C@@H]3CN(C(=O)Nc4ccccc4Cl)C[C@H]23)n1
InChIInChI=1S/C19H20ClN5O3/c1-11-21-8-7-16(22-11)28-17-12-9-25(10-15(12)24(2)18(17)26)19(27)23-14-6-4-3-5-13(14)20/h3-8,12,15,17H,9-10H2,1-2H3,(H,23,27)/t12-,15+,17-/m0/s1
InChIKeyCZHVIOFGTLRUBG-MJEQTWJJSA-N
MW401.85 g/mol
LogP2.19
Rot. Bonds3

About (3S,3aS,6aS)-N-(2-chlorophenyl)-1-methyl-3-(2-methylpyrimidin-4-yl)oxy-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide

(3S,3aS,6aS)-N-(2-chlorophenyl)-1-methyl-3-(2-methylpyrimidin-4-yl)oxy-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide (PubChem CID 146119957) has the molecular formula C19H20ClN5O3 and a molecular weight of 401.85 g/mol. Its IUPAC name is (3S,3aS,6aS)-N-(2-chlorophenyl)-1-methyl-3-(2-methylpyrimidin-4-yl)oxy-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3S,3aS,6aS)-N-(2-chlorophenyl)-1-methyl-3-(2-methylpyrimidin-4-yl)oxy-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide
PubChem CID146119957
Molecular FormulaC19H20ClN5O3
Molecular Weight401.85 g/mol
Exact Mass401.13
IUPAC Name(3S,3aS,6aS)-N-(2-chlorophenyl)-1-methyl-3-(2-methylpyrimidin-4-yl)oxy-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide
SMILESCc1nccc(O[C@@H]2C(=O)N(C)[C@@H]3CN(C(=O)Nc4ccccc4Cl)C[C@H]23)n1
InChIInChI=1S/C19H20ClN5O3/c1-11-21-8-7-16(22-11)28-17-12-9-25(10-15(12)24(2)18(17)26)19(27)23-14-6-4-3-5-13(14)20/h3-8,12,15,17H,9-10H2,1-2H3,(H,23,27)/t12-,15+,17-/m0/s1
InChIKeyCZHVIOFGTLRUBG-MJEQTWJJSA-N
XLogP2.19
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-N-(2-chlorophenyl)-1-methyl-3-(2-methylpyrimidin-4-yl)oxy-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide?
The IUPAC name of (3S,3aS,6aS)-N-(2-chlorophenyl)-1-methyl-3-(2-methylpyrimidin-4-yl)oxy-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide (CID 146119957) is (3S,3aS,6aS)-N-(2-chlorophenyl)-1-methyl-3-(2-methylpyrimidin-4-yl)oxy-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide.
What is the SMILES notation for (3S,3aS,6aS)-N-(2-chlorophenyl)-1-methyl-3-(2-methylpyrimidin-4-yl)oxy-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide?
The canonical SMILES for (3S,3aS,6aS)-N-(2-chlorophenyl)-1-methyl-3-(2-methylpyrimidin-4-yl)oxy-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide is Cc1nccc(O[C@@H]2C(=O)N(C)[C@@H]3CN(C(=O)Nc4ccccc4Cl)C[C@H]23)n1.
What is the InChIKey of (3S,3aS,6aS)-N-(2-chlorophenyl)-1-methyl-3-(2-methylpyrimidin-4-yl)oxy-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide?
The InChIKey is CZHVIOFGTLRUBG-MJEQTWJJSA-N. The full InChI is InChI=1S/C19H20ClN5O3/c1-11-21-8-7-16(22-11)28-17-12-9-25(10-15(12)24(2)18(17)26)19(27)23-14-6-4-3-5-13(14)20/h3-8,12,15,17H,9-10H2,1-2H3,(H,23,27)/t12-,15+,17-/m0/s1.
What are the key properties of (3S,3aS,6aS)-N-(2-chlorophenyl)-1-methyl-3-(2-methylpyrimidin-4-yl)oxy-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide?
(3S,3aS,6aS)-N-(2-chlorophenyl)-1-methyl-3-(2-methylpyrimidin-4-yl)oxy-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide has a molecular weight of 401.85 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-N-(2-chlorophenyl)-1-methyl-3-(2-methylpyrimidin-4-yl)oxy-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide is sourced from PubChem (CID 146119957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).