(4aS,7aR)-6-ethyl-N,N-dimethyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide

C16H25N5O — CID 124807369

IUPAC(4aS,7aR)-6-ethyl-N,N-dimethyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide
SMILESCCN1C[C@@H]2N(c3ncccn3)CCC[C@]2(C(=O)N(C)C)C1
InChIInChI=1S/C16H25N5O/c1-4-20-11-13-16(12-20,14(22)19(2)3)7-5-10-21(13)15-17-8-6-9-18-15/h6,8-9,13H,4-5,7,10-12H2,1-3H3/t13-,16-/m0/s1
InChIKeyOXZZOPSYKTZTHA-BBRMVZONSA-N
MW303.41 g/mol
LogP0.86
Rot. Bonds3

About (4aS,7aR)-6-ethyl-N,N-dimethyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide

(4aS,7aR)-6-ethyl-N,N-dimethyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide (PubChem CID 124807369) has the molecular formula C16H25N5O and a molecular weight of 303.41 g/mol. Its IUPAC name is (4aS,7aR)-6-ethyl-N,N-dimethyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide.

Molecular Properties

Compound Name(4aS,7aR)-6-ethyl-N,N-dimethyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide
PubChem CID124807369
Molecular FormulaC16H25N5O
Molecular Weight303.41 g/mol
Exact Mass303.21
IUPAC Name(4aS,7aR)-6-ethyl-N,N-dimethyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide
SMILESCCN1C[C@@H]2N(c3ncccn3)CCC[C@]2(C(=O)N(C)C)C1
InChIInChI=1S/C16H25N5O/c1-4-20-11-13-16(12-20,14(22)19(2)3)7-5-10-21(13)15-17-8-6-9-18-15/h6,8-9,13H,4-5,7,10-12H2,1-3H3/t13-,16-/m0/s1
InChIKeyOXZZOPSYKTZTHA-BBRMVZONSA-N
XLogP0.86
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,7aR)-6-ethyl-N,N-dimethyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-6-ethyl-N,N-dimethyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide?
The IUPAC name of (4aS,7aR)-6-ethyl-N,N-dimethyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide (CID 124807369) is (4aS,7aR)-6-ethyl-N,N-dimethyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide.
What is the SMILES notation for (4aS,7aR)-6-ethyl-N,N-dimethyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide?
The canonical SMILES for (4aS,7aR)-6-ethyl-N,N-dimethyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide is CCN1C[C@@H]2N(c3ncccn3)CCC[C@]2(C(=O)N(C)C)C1.
What is the InChIKey of (4aS,7aR)-6-ethyl-N,N-dimethyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide?
The InChIKey is OXZZOPSYKTZTHA-BBRMVZONSA-N. The full InChI is InChI=1S/C16H25N5O/c1-4-20-11-13-16(12-20,14(22)19(2)3)7-5-10-21(13)15-17-8-6-9-18-15/h6,8-9,13H,4-5,7,10-12H2,1-3H3/t13-,16-/m0/s1.
What are the key properties of (4aS,7aR)-6-ethyl-N,N-dimethyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide?
(4aS,7aR)-6-ethyl-N,N-dimethyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide has a molecular weight of 303.41 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-6-ethyl-N,N-dimethyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide is sourced from PubChem (CID 124807369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).