(4aS,8aR)-6-(6-oxo-1H-pyrimidine-5-carbonyl)-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C21H24N4O3 — CID 70708685

IUPAC(4aS,8aR)-6-(6-oxo-1H-pyrimidine-5-carbonyl)-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C(c1cnc[nH]c1=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCc2ccccc2)C1
InChIInChI=1S/C21H24N4O3/c26-19-7-6-16-13-24(21(28)17-12-22-14-23-20(17)27)10-9-18(16)25(19)11-8-15-4-2-1-3-5-15/h1-5,12,14,16,18H,6-11,13H2,(H,22,23,27)/t16-,18+/m0/s1
InChIKeyLGKBQCPIDWNUHR-FUHWJXTLSA-N
MW380.45 g/mol
LogP1.47
Rot. Bonds4

About (4aS,8aR)-6-(6-oxo-1H-pyrimidine-5-carbonyl)-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-6-(6-oxo-1H-pyrimidine-5-carbonyl)-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 70708685) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is (4aS,8aR)-6-(6-oxo-1H-pyrimidine-5-carbonyl)-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-(6-oxo-1H-pyrimidine-5-carbonyl)-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID70708685
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name(4aS,8aR)-6-(6-oxo-1H-pyrimidine-5-carbonyl)-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C(c1cnc[nH]c1=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCc2ccccc2)C1
InChIInChI=1S/C21H24N4O3/c26-19-7-6-16-13-24(21(28)17-12-22-14-23-20(17)27)10-9-18(16)25(19)11-8-15-4-2-1-3-5-15/h1-5,12,14,16,18H,6-11,13H2,(H,22,23,27)/t16-,18+/m0/s1
InChIKeyLGKBQCPIDWNUHR-FUHWJXTLSA-N
XLogP1.47
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-6-(6-oxo-1H-pyrimidine-5-carbonyl)-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

(4aR,8aS)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(3-phenylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133134485
(4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(5-methyl-1H-pyrazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56914731
(4aS,8aR)-6-(3-ethyl-1,2-oxazole-5-carbonyl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70727846
(4aR,8aS)-6-(3-cyclopropylpropanoyl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133123870
(4aS,8aR)-6-(6-oxo-1H-pyrazine-3-carbonyl)-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70733695
(4aS,8aR)-1-(3-methoxypropyl)-6-(2-oxo-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56915267
5-(3-hydroxypyrrolidine-1-carbonyl)-1H-pyrimidin-6-one
CID 110091367
(4aR,8aS)-1-[2-(2-fluorophenyl)ethyl]-6-(pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 30877114
(4aS,8aR)-1-(2-aminoethyl)-6-(5-phenylpentanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154885976
(4aR,8aS)-1-[2-(3-fluorophenyl)ethyl]-6-(furan-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42471535
(4aR,8aS)-1-(2-methoxyethyl)-6-(4-phenylbenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 118755495
(4aR,8aS)-6-(2-methyl-1H-benzimidazole-4-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 164630375

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-(6-oxo-1H-pyrimidine-5-carbonyl)-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-(6-oxo-1H-pyrimidine-5-carbonyl)-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 70708685) is (4aS,8aR)-6-(6-oxo-1H-pyrimidine-5-carbonyl)-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-(6-oxo-1H-pyrimidine-5-carbonyl)-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-(6-oxo-1H-pyrimidine-5-carbonyl)-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is O=C(c1cnc[nH]c1=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCc2ccccc2)C1.
What is the InChIKey of (4aS,8aR)-6-(6-oxo-1H-pyrimidine-5-carbonyl)-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is LGKBQCPIDWNUHR-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H24N4O3/c26-19-7-6-16-13-24(21(28)17-12-22-14-23-20(17)27)10-9-18(16)25(19)11-8-15-4-2-1-3-5-15/h1-5,12,14,16,18H,6-11,13H2,(H,22,23,27)/t16-,18+/m0/s1.
What are the key properties of (4aS,8aR)-6-(6-oxo-1H-pyrimidine-5-carbonyl)-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-(6-oxo-1H-pyrimidine-5-carbonyl)-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 380.45 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(6-oxo-1H-pyrimidine-5-carbonyl)-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 70708685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).