[(4aR,8aR)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-pyridin-4-ylmethanone

C25H28ClN3O2 — CID 126466606

IUPAC[(4aR,8aR)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CC[C@@H]2[C@H](CCCN2C(=O)C2(c3ccc(Cl)cc3)CCC2)C1
InChIInChI=1S/C25H28ClN3O2/c26-21-6-4-20(5-7-21)25(11-2-12-25)24(31)29-15-1-3-19-17-28(16-10-22(19)29)23(30)18-8-13-27-14-9-18/h4-9,13-14,19,22H,1-3,10-12,15-17H2/t19-,22-/m1/s1
InChIKeyYIBHTIRTBHZHBU-DENIHFKCSA-N
MW437.97 g/mol
LogP4.31
Rot. Bonds3

About [(4aR,8aR)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-pyridin-4-ylmethanone

[(4aR,8aR)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-pyridin-4-ylmethanone (PubChem CID 126466606) has the molecular formula C25H28ClN3O2 and a molecular weight of 437.97 g/mol. Its IUPAC name is [(4aR,8aR)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[(4aR,8aR)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-pyridin-4-ylmethanone
PubChem CID126466606
Molecular FormulaC25H28ClN3O2
Molecular Weight437.97 g/mol
Exact Mass437.19
IUPAC Name[(4aR,8aR)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CC[C@@H]2[C@H](CCCN2C(=O)C2(c3ccc(Cl)cc3)CCC2)C1
InChIInChI=1S/C25H28ClN3O2/c26-21-6-4-20(5-7-21)25(11-2-12-25)24(31)29-15-1-3-19-17-28(16-10-22(19)29)23(30)18-8-13-27-14-9-18/h4-9,13-14,19,22H,1-3,10-12,15-17H2/t19-,22-/m1/s1
InChIKeyYIBHTIRTBHZHBU-DENIHFKCSA-N
XLogP4.31
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.97
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4aR,8aR)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-pyridin-4-ylmethanone with MolForge

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Related Compounds

1-[(4aR,8aS)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
CID 42449366
(E)-1-[(4aR,8aR)-6-(pyridine-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 42365621
[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[1-(4-chlorophenyl)cyclobutyl]methanone
CID 70719580
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl(pyridin-4-yl)methanone
CID 42892856
[1-(4-chlorophenyl)cyclobutyl]-(3-methylpiperidin-1-yl)methanone
CID 59277648
[1-(4-chlorophenyl)cyclobutyl]-(3-hydroxypiperidin-1-yl)methanone;ethane
CID 142125179
[(4aR,8aR)-1-[(Z)-2-chloro-3-phenylprop-2-enyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-pyridin-4-ylmethanone
CID 56853951
[1-(4-chlorophenyl)cyclopropyl]-[2-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 11695010
1-[1-(4-chlorophenyl)cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid
CID 119355153
[1-(4-chlorophenyl)cyclopropyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31564704
1-[1-(4-chlorophenyl)cyclopentanecarbonyl]pyrrolidine-3-carboxamide
CID 56813691
[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-chlorophenyl)cyclohexyl]methanone;hydrochloride
CID 119409853

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-pyridin-4-ylmethanone?
The IUPAC name of [(4aR,8aR)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-pyridin-4-ylmethanone (CID 126466606) is [(4aR,8aR)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [(4aR,8aR)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [(4aR,8aR)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1CC[C@@H]2[C@H](CCCN2C(=O)C2(c3ccc(Cl)cc3)CCC2)C1.
What is the InChIKey of [(4aR,8aR)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-pyridin-4-ylmethanone?
The InChIKey is YIBHTIRTBHZHBU-DENIHFKCSA-N. The full InChI is InChI=1S/C25H28ClN3O2/c26-21-6-4-20(5-7-21)25(11-2-12-25)24(31)29-15-1-3-19-17-28(16-10-22(19)29)23(30)18-8-13-27-14-9-18/h4-9,13-14,19,22H,1-3,10-12,15-17H2/t19-,22-/m1/s1.
What are the key properties of [(4aR,8aR)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-pyridin-4-ylmethanone?
[(4aR,8aR)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-pyridin-4-ylmethanone has a molecular weight of 437.97 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aR)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 126466606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).