(3aS,7aS)-2-(2-cyclopropylacetyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

C16H20N4O2 — CID 97403165

IUPAC(3aS,7aS)-2-(2-cyclopropylacetyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESO=C(CC1CC1)N1C[C@H]2CCN(c3cncnc3)C(=O)[C@@H]2C1
InChIInChI=1S/C16H20N4O2/c21-15(5-11-1-2-11)19-8-12-3-4-20(16(22)14(12)9-19)13-6-17-10-18-7-13/h6-7,10-12,14H,1-5,8-9H2/t12-,14-/m1/s1
InChIKeyHWLCXMZNNSKTKC-TZMCWYRMSA-N
MW300.36 g/mol
LogP1.09
Rot. Bonds3

About (3aS,7aS)-2-(2-cyclopropylacetyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

(3aS,7aS)-2-(2-cyclopropylacetyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 97403165) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is (3aS,7aS)-2-(2-cyclopropylacetyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(3aS,7aS)-2-(2-cyclopropylacetyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID97403165
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name(3aS,7aS)-2-(2-cyclopropylacetyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESO=C(CC1CC1)N1C[C@H]2CCN(c3cncnc3)C(=O)[C@@H]2C1
InChIInChI=1S/C16H20N4O2/c21-15(5-11-1-2-11)19-8-12-3-4-20(16(22)14(12)9-19)13-6-17-10-18-7-13/h6-7,10-12,14H,1-5,8-9H2/t12-,14-/m1/s1
InChIKeyHWLCXMZNNSKTKC-TZMCWYRMSA-N
XLogP1.09
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-(2-cyclopropylacetyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of (3aS,7aS)-2-(2-cyclopropylacetyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 97403165) is (3aS,7aS)-2-(2-cyclopropylacetyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for (3aS,7aS)-2-(2-cyclopropylacetyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for (3aS,7aS)-2-(2-cyclopropylacetyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is O=C(CC1CC1)N1C[C@H]2CCN(c3cncnc3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aS,7aS)-2-(2-cyclopropylacetyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is HWLCXMZNNSKTKC-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H20N4O2/c21-15(5-11-1-2-11)19-8-12-3-4-20(16(22)14(12)9-19)13-6-17-10-18-7-13/h6-7,10-12,14H,1-5,8-9H2/t12-,14-/m1/s1.
What are the key properties of (3aS,7aS)-2-(2-cyclopropylacetyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
(3aS,7aS)-2-(2-cyclopropylacetyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 300.36 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-(2-cyclopropylacetyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 97403165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).