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

C28H33ClN2O3 — CID 42449366

IUPAC1-[(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
SMILESO=C(CCOc1ccccc1)N1CC[C@H]2[C@H](CCCN2C(=O)C2(c3ccc(Cl)cc3)CCC2)C1
InChIInChI=1S/C28H33ClN2O3/c29-23-11-9-22(10-12-23)28(15-5-16-28)27(33)31-17-4-6-21-20-30(18-13-25(21)31)26(32)14-19-34-24-7-2-1-3-8-24/h1-3,7-12,21,25H,4-6,13-20H2/t21-,25+/m1/s1
InChIKeyMUMUYPLAVVPHJM-BWKNWUBXSA-N
MW481.04 g/mol
LogP5.07
Rot. Bonds6

About 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

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 (PubChem CID 42449366) has the molecular formula C28H33ClN2O3 and a molecular weight of 481.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID42449366
Molecular FormulaC28H33ClN2O3
Molecular Weight481.04 g/mol
Exact Mass480.22
IUPAC Name1-[(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
SMILESO=C(CCOc1ccccc1)N1CC[C@H]2[C@H](CCCN2C(=O)C2(c3ccc(Cl)cc3)CCC2)C1
InChIInChI=1S/C28H33ClN2O3/c29-23-11-9-22(10-12-23)28(15-5-16-28)27(33)31-17-4-6-21-20-30(18-13-25(21)31)26(32)14-19-34-24-7-2-1-3-8-24/h1-3,7-12,21,25H,4-6,13-20H2/t21-,25+/m1/s1
InChIKeyMUMUYPLAVVPHJM-BWKNWUBXSA-N
XLogP5.07
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.04
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
1-[(4aR,8aS)-1-[2-(2,3,4-trifluorophenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
CID 42190482
1-[(4aR,8aS)-1-[2-(3,5-difluorophenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
CID 42470826
1-[3-(4-chlorophenoxy)propanoyl]piperidine-3-carboxylic acid
CID 119167136
(3R)-1-[3-(4-chlorophenoxy)propanoyl]piperidine-3-carboxylic acid
CID 129382420
1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 66291437
1-(3-anilinopyrrolidin-1-yl)-3-(4-chlorophenoxy)propan-1-one
CID 56533520
(2S)-1-[3-(4-chlorophenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 92924493
tris(1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine);[1-(4-chlorophenyl)cyclobutyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 161196249
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 108544802
1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-phenoxypropan-1-one
CID 70753353
3-[(3S)-1-(3-phenoxypropanoyl)piperidin-3-yl]propanoic acid
CID 124700081

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCOc1ccccc1)N1CC[C@H]2[C@H](CCCN2C(=O)C2(c3ccc(Cl)cc3)CCC2)C1.
What is the InChIKey of 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?
The InChIKey is MUMUYPLAVVPHJM-BWKNWUBXSA-N. The full InChI is InChI=1S/C28H33ClN2O3/c29-23-11-9-22(10-12-23)28(15-5-16-28)27(33)31-17-4-6-21-20-30(18-13-25(21)31)26(32)14-19-34-24-7-2-1-3-8-24/h1-3,7-12,21,25H,4-6,13-20H2/t21-,25+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 481.04 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42449366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).