6-[(E)-but-2-enyl]-2-methyl-4-[2-(morpholine-4-carbonyl)pyrimidin-5-yl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one

C21H29N5O3 — CID 138375296

IUPAC6-[(E)-but-2-enyl]-2-methyl-4-[2-(morpholine-4-carbonyl)pyrimidin-5-yl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESC/C=C/CN1CC(c2cnc(C(=O)N3CCOCC3)nc2)C2CC(C)NC2C1=O
InChIInChI=1S/C21H29N5O3/c1-3-4-5-26-13-17(16-10-14(2)24-18(16)20(26)27)15-11-22-19(23-12-15)21(28)25-6-8-29-9-7-25/h3-4,11-12,14,16-18,24H,5-10,13H2,1-2H3/b4-3+
InChIKeyXQVIKNNAEVAXEL-ONEGZZNKSA-N
MW399.50 g/mol
LogP0.82
Rot. Bonds4

About 6-[(E)-but-2-enyl]-2-methyl-4-[2-(morpholine-4-carbonyl)pyrimidin-5-yl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one

6-[(E)-but-2-enyl]-2-methyl-4-[2-(morpholine-4-carbonyl)pyrimidin-5-yl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 138375296) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is 6-[(E)-but-2-enyl]-2-methyl-4-[2-(morpholine-4-carbonyl)pyrimidin-5-yl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name6-[(E)-but-2-enyl]-2-methyl-4-[2-(morpholine-4-carbonyl)pyrimidin-5-yl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID138375296
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name6-[(E)-but-2-enyl]-2-methyl-4-[2-(morpholine-4-carbonyl)pyrimidin-5-yl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESC/C=C/CN1CC(c2cnc(C(=O)N3CCOCC3)nc2)C2CC(C)NC2C1=O
InChIInChI=1S/C21H29N5O3/c1-3-4-5-26-13-17(16-10-14(2)24-18(16)20(26)27)15-11-22-19(23-12-15)21(28)25-6-8-29-9-7-25/h3-4,11-12,14,16-18,24H,5-10,13H2,1-2H3/b4-3+
InChIKeyXQVIKNNAEVAXEL-ONEGZZNKSA-N
XLogP0.82
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-[(E)-but-2-enyl]-2-methyl-4-[2-(morpholine-4-carbonyl)pyrimidin-5-yl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-but-2-enyl]-2-methyl-4-[2-(morpholine-4-carbonyl)pyrimidin-5-yl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 6-[(E)-but-2-enyl]-2-methyl-4-[2-(morpholine-4-carbonyl)pyrimidin-5-yl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one (CID 138375296) is 6-[(E)-but-2-enyl]-2-methyl-4-[2-(morpholine-4-carbonyl)pyrimidin-5-yl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 6-[(E)-but-2-enyl]-2-methyl-4-[2-(morpholine-4-carbonyl)pyrimidin-5-yl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 6-[(E)-but-2-enyl]-2-methyl-4-[2-(morpholine-4-carbonyl)pyrimidin-5-yl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one is C/C=C/CN1CC(c2cnc(C(=O)N3CCOCC3)nc2)C2CC(C)NC2C1=O.
What is the InChIKey of 6-[(E)-but-2-enyl]-2-methyl-4-[2-(morpholine-4-carbonyl)pyrimidin-5-yl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is XQVIKNNAEVAXEL-ONEGZZNKSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-3-4-5-26-13-17(16-10-14(2)24-18(16)20(26)27)15-11-22-19(23-12-15)21(28)25-6-8-29-9-7-25/h3-4,11-12,14,16-18,24H,5-10,13H2,1-2H3/b4-3+.
What are the key properties of 6-[(E)-but-2-enyl]-2-methyl-4-[2-(morpholine-4-carbonyl)pyrimidin-5-yl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
6-[(E)-but-2-enyl]-2-methyl-4-[2-(morpholine-4-carbonyl)pyrimidin-5-yl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 399.50 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-but-2-enyl]-2-methyl-4-[2-(morpholine-4-carbonyl)pyrimidin-5-yl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 138375296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).