3-[(4aR,8aS)-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one

C25H23F3N4O3 — CID 45190083

IUPAC3-[(4aR,8aS)-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=C(c1cnc2ccccn2c1=O)N1CC[C@H]2[C@H](CCC(=O)N2Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C25H23F3N4O3/c26-25(27,28)18-7-4-16(5-8-18)14-32-20-10-12-30(15-17(20)6-9-22(32)33)23(34)19-13-29-21-3-1-2-11-31(21)24(19)35/h1-5,7-8,11,13,17,20H,6,9-10,12,14-15H2/t17-,20+/m1/s1
InChIKeySYZUTQOPWNXHLU-XLIONFOSSA-N
MW484.48 g/mol
LogP3.37
Rot. Bonds3

About 3-[(4aR,8aS)-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one

3-[(4aR,8aS)-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 45190083) has the molecular formula C25H23F3N4O3 and a molecular weight of 484.48 g/mol. Its IUPAC name is 3-[(4aR,8aS)-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(4aR,8aS)-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID45190083
Molecular FormulaC25H23F3N4O3
Molecular Weight484.48 g/mol
Exact Mass484.17
IUPAC Name3-[(4aR,8aS)-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=C(c1cnc2ccccn2c1=O)N1CC[C@H]2[C@H](CCC(=O)N2Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C25H23F3N4O3/c26-25(27,28)18-7-4-16(5-8-18)14-32-20-10-12-30(15-17(20)6-9-22(32)33)23(34)19-13-29-21-3-1-2-11-31(21)24(19)35/h1-5,7-8,11,13,17,20H,6,9-10,12,14-15H2/t17-,20+/m1/s1
InChIKeySYZUTQOPWNXHLU-XLIONFOSSA-N
XLogP3.37
TPSA74.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(4aR,8aS)-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

(4aR,8aS)-6-(4-morpholin-4-ylbenzoyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42211509
(4aR,8aS)-6-[3-(4-fluorophenyl)benzoyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42501142
N-cyclopropyl-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyrido[1,2-a]pyrimidine-3-carboxamide
CID 99440805
(4aS,8aR)-6-(2-imidazo[1,2-a]pyridin-3-ylacetyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56914609
3-(4-benzylpiperazine-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one
CID 16620986
(4aR,8aS)-1-[(4-fluorophenyl)methyl]-6-(thiophene-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42451313
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 94612979
3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 94612977
3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 70734317
(4aS,8aR)-6-[(3-methylphenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133115959
3-(4-benzoylpiperidine-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one
CID 42937784
3-(3-ethoxypiperidine-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one
CID 47736806

Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,8aS)-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[(4aR,8aS)-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one (CID 45190083) is 3-[(4aR,8aS)-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[(4aR,8aS)-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[(4aR,8aS)-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one is O=C(c1cnc2ccccn2c1=O)N1CC[C@H]2[C@H](CCC(=O)N2Cc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 3-[(4aR,8aS)-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is SYZUTQOPWNXHLU-XLIONFOSSA-N. The full InChI is InChI=1S/C25H23F3N4O3/c26-25(27,28)18-7-4-16(5-8-18)14-32-20-10-12-30(15-17(20)6-9-22(32)33)23(34)19-13-29-21-3-1-2-11-31(21)24(19)35/h1-5,7-8,11,13,17,20H,6,9-10,12,14-15H2/t17-,20+/m1/s1.
What are the key properties of 3-[(4aR,8aS)-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
3-[(4aR,8aS)-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 484.48 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,8aS)-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 45190083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).