(4aS,8aR)-6-(6-methoxypyrimidin-4-yl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C16H25N5O2 — CID 56905472

IUPAC(4aS,8aR)-6-(6-methoxypyrimidin-4-yl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCNCCN1C(=O)CC[C@H]2CN(c3cc(OC)ncn3)CC[C@H]21
InChIInChI=1S/C16H25N5O2/c1-17-6-8-21-13-5-7-20(10-12(13)3-4-16(21)22)14-9-15(23-2)19-11-18-14/h9,11-13,17H,3-8,10H2,1-2H3/t12-,13+/m0/s1
InChIKeyASGGQDNOBIQIKF-QWHCGFSZSA-N
MW319.41 g/mol
LogP0.52
Rot. Bonds5

About (4aS,8aR)-6-(6-methoxypyrimidin-4-yl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-6-(6-methoxypyrimidin-4-yl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56905472) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is (4aS,8aR)-6-(6-methoxypyrimidin-4-yl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-(6-methoxypyrimidin-4-yl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56905472
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name(4aS,8aR)-6-(6-methoxypyrimidin-4-yl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCNCCN1C(=O)CC[C@H]2CN(c3cc(OC)ncn3)CC[C@H]21
InChIInChI=1S/C16H25N5O2/c1-17-6-8-21-13-5-7-20(10-12(13)3-4-16(21)22)14-9-15(23-2)19-11-18-14/h9,11-13,17H,3-8,10H2,1-2H3/t12-,13+/m0/s1
InChIKeyASGGQDNOBIQIKF-QWHCGFSZSA-N
XLogP0.52
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-(6-methoxypyrimidin-4-yl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-(6-methoxypyrimidin-4-yl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56905472) is (4aS,8aR)-6-(6-methoxypyrimidin-4-yl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-(6-methoxypyrimidin-4-yl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-(6-methoxypyrimidin-4-yl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CNCCN1C(=O)CC[C@H]2CN(c3cc(OC)ncn3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-6-(6-methoxypyrimidin-4-yl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is ASGGQDNOBIQIKF-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-17-6-8-21-13-5-7-20(10-12(13)3-4-16(21)22)14-9-15(23-2)19-11-18-14/h9,11-13,17H,3-8,10H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of (4aS,8aR)-6-(6-methoxypyrimidin-4-yl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-(6-methoxypyrimidin-4-yl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 319.41 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(6-methoxypyrimidin-4-yl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56905472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).