1-[(4aR,8aR)-1-[2-(2-chlorophenoxy)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one

C20H27ClN2O3 — CID 126466797

IUPAC1-[(4aR,8aR)-1-[2-(2-chlorophenoxy)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC[C@@H]2[C@H](CCCN2C(=O)COc2ccccc2Cl)C1
InChIInChI=1S/C20H27ClN2O3/c1-14(2)20(25)22-11-9-17-15(12-22)6-5-10-23(17)19(24)13-26-18-8-4-3-7-16(18)21/h3-4,7-8,14-15,17H,5-6,9-13H2,1-2H3/t15-,17-/m1/s1
InChIKeySNGCVDQRKNAYRZ-NVXWUHKLSA-N
MW378.90 g/mol
LogP3.21
Rot. Bonds4

About 1-[(4aR,8aR)-1-[2-(2-chlorophenoxy)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one

1-[(4aR,8aR)-1-[2-(2-chlorophenoxy)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one (PubChem CID 126466797) has the molecular formula C20H27ClN2O3 and a molecular weight of 378.90 g/mol. Its IUPAC name is 1-[(4aR,8aR)-1-[2-(2-chlorophenoxy)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(4aR,8aR)-1-[2-(2-chlorophenoxy)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one
PubChem CID126466797
Molecular FormulaC20H27ClN2O3
Molecular Weight378.90 g/mol
Exact Mass378.17
IUPAC Name1-[(4aR,8aR)-1-[2-(2-chlorophenoxy)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC[C@@H]2[C@H](CCCN2C(=O)COc2ccccc2Cl)C1
InChIInChI=1S/C20H27ClN2O3/c1-14(2)20(25)22-11-9-17-15(12-22)6-5-10-23(17)19(24)13-26-18-8-4-3-7-16(18)21/h3-4,7-8,14-15,17H,5-6,9-13H2,1-2H3/t15-,17-/m1/s1
InChIKeySNGCVDQRKNAYRZ-NVXWUHKLSA-N
XLogP3.21
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.90
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(4aR,8aR)-1-[2-(2-chlorophenoxy)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one with MolForge

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Related Compounds

1-[(4aR,8aS)-1-[2-(2-chlorophenoxy)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone
CID 42327079
1-[(4aR,8aR)-1-benzoyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one
CID 29182960
(2R)-1-[2-(2-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78922074
1-[2-(2-chlorophenoxy)acetyl]-3-methylpiperidine-2-carboxylic acid
CID 107069152
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-[2-(aminomethyl)phenoxy]ethanone
CID 65319049
2-(2-chlorophenoxy)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 43390712
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2-chlorophenoxy)ethanone;hydrochloride
CID 119518980
N-[2-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 9017964
2-(2-chlorophenoxy)-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone
CID 86917626
2-(2-chlorophenoxy)-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]ethanone
CID 110108168
1-[(4aR,8aR)-1-(2-cyclopropylquinoline-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one
CID 56854851
2-(2-chlorophenoxy)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 51325114

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-1-[2-(2-chlorophenoxy)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(4aR,8aR)-1-[2-(2-chlorophenoxy)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one (CID 126466797) is 1-[(4aR,8aR)-1-[2-(2-chlorophenoxy)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(4aR,8aR)-1-[2-(2-chlorophenoxy)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(4aR,8aR)-1-[2-(2-chlorophenoxy)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CC[C@@H]2[C@H](CCCN2C(=O)COc2ccccc2Cl)C1.
What is the InChIKey of 1-[(4aR,8aR)-1-[2-(2-chlorophenoxy)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one?
The InChIKey is SNGCVDQRKNAYRZ-NVXWUHKLSA-N. The full InChI is InChI=1S/C20H27ClN2O3/c1-14(2)20(25)22-11-9-17-15(12-22)6-5-10-23(17)19(24)13-26-18-8-4-3-7-16(18)21/h3-4,7-8,14-15,17H,5-6,9-13H2,1-2H3/t15-,17-/m1/s1.
What are the key properties of 1-[(4aR,8aR)-1-[2-(2-chlorophenoxy)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one?
1-[(4aR,8aR)-1-[2-(2-chlorophenoxy)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one has a molecular weight of 378.90 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-1-[2-(2-chlorophenoxy)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one is sourced from PubChem (CID 126466797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).