5-[2-[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione

C19H28N4O4 — CID 70765343

IUPAC5-[2-[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
SMILESCC(C)CCN1C(=O)CC[C@H]2CN(C(=O)Cc3c[nH]c(=O)[nH]c3=O)CC[C@H]21
InChIInChI=1S/C19H28N4O4/c1-12(2)5-8-23-15-6-7-22(11-13(15)3-4-16(23)24)17(25)9-14-10-20-19(27)21-18(14)26/h10,12-13,15H,3-9,11H2,1-2H3,(H2,20,21,26,27)/t13-,15+/m0/s1
InChIKeyRVMMEEXLUPCULY-DZGCQCFKSA-N
MW376.46 g/mol
LogP0.49
Rot. Bonds5

About 5-[2-[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione

5-[2-[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione (PubChem CID 70765343) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is 5-[2-[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
PubChem CID70765343
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Name5-[2-[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
SMILESCC(C)CCN1C(=O)CC[C@H]2CN(C(=O)Cc3c[nH]c(=O)[nH]c3=O)CC[C@H]21
InChIInChI=1S/C19H28N4O4/c1-12(2)5-8-23-15-6-7-22(11-13(15)3-4-16(23)24)17(25)9-14-10-20-19(27)21-18(14)26/h10,12-13,15H,3-9,11H2,1-2H3,(H2,20,21,26,27)/t13-,15+/m0/s1
InChIKeyRVMMEEXLUPCULY-DZGCQCFKSA-N
XLogP0.49
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[2-[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[2-[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione (CID 70765343) is 5-[2-[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[2-[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione is CC(C)CCN1C(=O)CC[C@H]2CN(C(=O)Cc3c[nH]c(=O)[nH]c3=O)CC[C@H]21.
What is the InChIKey of 5-[2-[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione?
The InChIKey is RVMMEEXLUPCULY-DZGCQCFKSA-N. The full InChI is InChI=1S/C19H28N4O4/c1-12(2)5-8-23-15-6-7-22(11-13(15)3-4-16(23)24)17(25)9-14-10-20-19(27)21-18(14)26/h10,12-13,15H,3-9,11H2,1-2H3,(H2,20,21,26,27)/t13-,15+/m0/s1.
What are the key properties of 5-[2-[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione?
5-[2-[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione has a molecular weight of 376.46 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 70765343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).