1-[2-[(4aR,8aR)-4a-hydroxy-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethyl]pyrrolidin-2-one

C18H27N5O2 — CID 72916790

IUPAC1-[2-[(4aR,8aR)-4a-hydroxy-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCN1CC[C@@]2(O)CCN(c3ncccn3)C[C@H]2C1
InChIInChI=1S/C18H27N5O2/c24-16-3-1-8-22(16)12-11-21-9-4-18(25)5-10-23(14-15(18)13-21)17-19-6-2-7-20-17/h2,6-7,15,25H,1,3-5,8-14H2/t15-,18-/m1/s1
InChIKeyMPTWGQDJYRUPJK-CRAIPNDOSA-N
MW345.45 g/mol
LogP0.36
Rot. Bonds4

About 1-[2-[(4aR,8aR)-4a-hydroxy-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethyl]pyrrolidin-2-one

1-[2-[(4aR,8aR)-4a-hydroxy-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethyl]pyrrolidin-2-one (PubChem CID 72916790) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 1-[2-[(4aR,8aR)-4a-hydroxy-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[(4aR,8aR)-4a-hydroxy-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethyl]pyrrolidin-2-one
PubChem CID72916790
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name1-[2-[(4aR,8aR)-4a-hydroxy-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCN1CC[C@@]2(O)CCN(c3ncccn3)C[C@H]2C1
InChIInChI=1S/C18H27N5O2/c24-16-3-1-8-22(16)12-11-21-9-4-18(25)5-10-23(14-15(18)13-21)17-19-6-2-7-20-17/h2,6-7,15,25H,1,3-5,8-14H2/t15-,18-/m1/s1
InChIKeyMPTWGQDJYRUPJK-CRAIPNDOSA-N
XLogP0.36
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-[(4aR,8aR)-4a-hydroxy-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4aR,8aR)-4a-hydroxy-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[(4aR,8aR)-4a-hydroxy-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethyl]pyrrolidin-2-one (CID 72916790) is 1-[2-[(4aR,8aR)-4a-hydroxy-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[(4aR,8aR)-4a-hydroxy-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[(4aR,8aR)-4a-hydroxy-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethyl]pyrrolidin-2-one is O=C1CCCN1CCN1CC[C@@]2(O)CCN(c3ncccn3)C[C@H]2C1.
What is the InChIKey of 1-[2-[(4aR,8aR)-4a-hydroxy-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethyl]pyrrolidin-2-one?
The InChIKey is MPTWGQDJYRUPJK-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H27N5O2/c24-16-3-1-8-22(16)12-11-21-9-4-18(25)5-10-23(14-15(18)13-21)17-19-6-2-7-20-17/h2,6-7,15,25H,1,3-5,8-14H2/t15-,18-/m1/s1.
What are the key properties of 1-[2-[(4aR,8aR)-4a-hydroxy-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethyl]pyrrolidin-2-one?
1-[2-[(4aR,8aR)-4a-hydroxy-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethyl]pyrrolidin-2-one has a molecular weight of 345.45 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4aR,8aR)-4a-hydroxy-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 72916790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).