(3aR,7aS)-2-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

C17H28N4O — CID 138383936

IUPAC(3aR,7aS)-2-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCc1nn(C(C)C)c(C)c1CN1C[C@H]2CCN(C)C(=O)[C@H]2C1
InChIInChI=1S/C17H28N4O/c1-11(2)21-13(4)15(12(3)18-21)9-20-8-14-6-7-19(5)17(22)16(14)10-20/h11,14,16H,6-10H2,1-5H3/t14-,16+/m1/s1
InChIKeyRJZAASYOOMWVJP-ZBFHGGJFSA-N
MW304.44 g/mol
LogP1.99
Rot. Bonds3

About (3aR,7aS)-2-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

(3aR,7aS)-2-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 138383936) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is (3aR,7aS)-2-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(3aR,7aS)-2-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID138383936
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name(3aR,7aS)-2-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCc1nn(C(C)C)c(C)c1CN1C[C@H]2CCN(C)C(=O)[C@H]2C1
InChIInChI=1S/C17H28N4O/c1-11(2)21-13(4)15(12(3)18-21)9-20-8-14-6-7-19(5)17(22)16(14)10-20/h11,14,16H,6-10H2,1-5H3/t14-,16+/m1/s1
InChIKeyRJZAASYOOMWVJP-ZBFHGGJFSA-N
XLogP1.99
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of (3aR,7aS)-2-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 138383936) is (3aR,7aS)-2-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for (3aR,7aS)-2-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for (3aR,7aS)-2-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is Cc1nn(C(C)C)c(C)c1CN1C[C@H]2CCN(C)C(=O)[C@H]2C1.
What is the InChIKey of (3aR,7aS)-2-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is RJZAASYOOMWVJP-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H28N4O/c1-11(2)21-13(4)15(12(3)18-21)9-20-8-14-6-7-19(5)17(22)16(14)10-20/h11,14,16H,6-10H2,1-5H3/t14-,16+/m1/s1.
What are the key properties of (3aR,7aS)-2-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
(3aR,7aS)-2-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 304.44 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 138383936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).