4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(2-methylpropyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one

C17H25N5O2 — CID 171389614

IUPAC4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(2-methylpropyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
SMILESCC(C)Cc1nc2c(c(N3C[C@@H]4NCCO[C@H]4C3)n1)CCNC2=O
InChIInChI=1S/C17H25N5O2/c1-10(2)7-14-20-15-11(3-4-19-17(15)23)16(21-14)22-8-12-13(9-22)24-6-5-18-12/h10,12-13,18H,3-9H2,1-2H3,(H,19,23)/t12-,13-/m0/s1
InChIKeyPGCALOPLZDLIQA-STQMWFEESA-N
MW331.42 g/mol
LogP0.14
Rot. Bonds3

About 4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(2-methylpropyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one

4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(2-methylpropyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one (PubChem CID 171389614) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(2-methylpropyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

Compound Name4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(2-methylpropyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
PubChem CID171389614
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(2-methylpropyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
SMILESCC(C)Cc1nc2c(c(N3C[C@@H]4NCCO[C@H]4C3)n1)CCNC2=O
InChIInChI=1S/C17H25N5O2/c1-10(2)7-14-20-15-11(3-4-19-17(15)23)16(21-14)22-8-12-13(9-22)24-6-5-18-12/h10,12-13,18H,3-9H2,1-2H3,(H,19,23)/t12-,13-/m0/s1
InChIKeyPGCALOPLZDLIQA-STQMWFEESA-N
XLogP0.14
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(2-methylpropyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(2-methylpropyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The IUPAC name of 4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(2-methylpropyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one (CID 171389614) is 4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(2-methylpropyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one.
What is the SMILES notation for 4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(2-methylpropyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The canonical SMILES for 4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(2-methylpropyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one is CC(C)Cc1nc2c(c(N3C[C@@H]4NCCO[C@H]4C3)n1)CCNC2=O.
What is the InChIKey of 4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(2-methylpropyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The InChIKey is PGCALOPLZDLIQA-STQMWFEESA-N. The full InChI is InChI=1S/C17H25N5O2/c1-10(2)7-14-20-15-11(3-4-19-17(15)23)16(21-14)22-8-12-13(9-22)24-6-5-18-12/h10,12-13,18H,3-9H2,1-2H3,(H,19,23)/t12-,13-/m0/s1.
What are the key properties of 4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(2-methylpropyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(2-methylpropyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one has a molecular weight of 331.42 g/mol, XLogP of 0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(2-methylpropyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 171389614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).