(4aS,8aR)-6-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C18H26N4O3 — CID 56906413

IUPAC(4aS,8aR)-6-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCN1C(=O)CC[C@H]2CN(C(=O)Cc3cnc(C)[nH]c3=O)CC[C@H]21
InChIInChI=1S/C18H26N4O3/c1-3-7-22-15-6-8-21(11-13(15)4-5-16(22)23)17(24)9-14-10-19-12(2)20-18(14)25/h10,13,15H,3-9,11H2,1-2H3,(H,19,20,25)/t13-,15+/m0/s1
InChIKeyMTXFDYGSGVJIKH-DZGCQCFKSA-N
MW346.43 g/mol
LogP0.87
Rot. Bonds4

About (4aS,8aR)-6-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-6-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56906413) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is (4aS,8aR)-6-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56906413
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name(4aS,8aR)-6-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCN1C(=O)CC[C@H]2CN(C(=O)Cc3cnc(C)[nH]c3=O)CC[C@H]21
InChIInChI=1S/C18H26N4O3/c1-3-7-22-15-6-8-21(11-13(15)4-5-16(22)23)17(24)9-14-10-19-12(2)20-18(14)25/h10,13,15H,3-9,11H2,1-2H3,(H,19,20,25)/t13-,15+/m0/s1
InChIKeyMTXFDYGSGVJIKH-DZGCQCFKSA-N
XLogP0.87
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-6-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-1-propyl-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-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56906413) is (4aS,8aR)-6-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CCCN1C(=O)CC[C@H]2CN(C(=O)Cc3cnc(C)[nH]c3=O)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-6-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is MTXFDYGSGVJIKH-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-3-7-22-15-6-8-21(11-13(15)4-5-16(22)23)17(24)9-14-10-19-12(2)20-18(14)25/h10,13,15H,3-9,11H2,1-2H3,(H,19,20,25)/t13-,15+/m0/s1.
What are the key properties of (4aS,8aR)-6-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 346.43 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56906413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).