3-[(4aR,8aR)-7-acetyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-N-(3-chlorophenyl)propanamide

C19H26ClN3O3 — CID 91841580

IUPAC3-[(4aR,8aR)-7-acetyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-N-(3-chlorophenyl)propanamide
SMILESCC(=O)N1CC[C@]2(O)CCN(CCC(=O)Nc3cccc(Cl)c3)C[C@@H]2C1
InChIInChI=1S/C19H26ClN3O3/c1-14(24)23-10-7-19(26)6-9-22(12-15(19)13-23)8-5-18(25)21-17-4-2-3-16(20)11-17/h2-4,11,15,26H,5-10,12-13H2,1H3,(H,21,25)/t15-,19-/m1/s1
InChIKeyWJJYMVLMEBKWQW-DNVCBOLYSA-N
MW379.89 g/mol
LogP1.97
Rot. Bonds4

About 3-[(4aR,8aR)-7-acetyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-N-(3-chlorophenyl)propanamide

3-[(4aR,8aR)-7-acetyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-N-(3-chlorophenyl)propanamide (PubChem CID 91841580) has the molecular formula C19H26ClN3O3 and a molecular weight of 379.89 g/mol. Its IUPAC name is 3-[(4aR,8aR)-7-acetyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-N-(3-chlorophenyl)propanamide.

Molecular Properties

Compound Name3-[(4aR,8aR)-7-acetyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-N-(3-chlorophenyl)propanamide
PubChem CID91841580
Molecular FormulaC19H26ClN3O3
Molecular Weight379.89 g/mol
Exact Mass379.17
IUPAC Name3-[(4aR,8aR)-7-acetyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-N-(3-chlorophenyl)propanamide
SMILESCC(=O)N1CC[C@]2(O)CCN(CCC(=O)Nc3cccc(Cl)c3)C[C@@H]2C1
InChIInChI=1S/C19H26ClN3O3/c1-14(24)23-10-7-19(26)6-9-22(12-15(19)13-23)8-5-18(25)21-17-4-2-3-16(20)11-17/h2-4,11,15,26H,5-10,12-13H2,1H3,(H,21,25)/t15-,19-/m1/s1
InChIKeyWJJYMVLMEBKWQW-DNVCBOLYSA-N
XLogP1.97
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(4aR,8aR)-7-acetyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-N-(3-chlorophenyl)propanamide with MolForge

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Related Compounds

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CID 109014570
3-[(3R)-3-aminopyrrolidin-1-yl]-N-(3-chlorophenyl)propanamide;hydrochloride
CID 119905402
N-(3-chlorophenyl)-3-piperidin-1-ylpropanamide chloride
CID 53313683
3-[3-(aminomethyl)-4-methylpiperidin-1-yl]-N-(3-chlorophenyl)propanamide
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3-[2-(1-aminoethyl)morpholin-4-yl]-N-(3-chlorophenyl)propanamide
CID 81497387
8-acetyl-N-(3-chlorophenyl)-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 50757794
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CID 55482910
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N-(3-chlorophenyl)-3-(2,2-dimethylpiperazin-1-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,8aR)-7-acetyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-N-(3-chlorophenyl)propanamide?
The IUPAC name of 3-[(4aR,8aR)-7-acetyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-N-(3-chlorophenyl)propanamide (CID 91841580) is 3-[(4aR,8aR)-7-acetyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-N-(3-chlorophenyl)propanamide.
What is the SMILES notation for 3-[(4aR,8aR)-7-acetyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-N-(3-chlorophenyl)propanamide?
The canonical SMILES for 3-[(4aR,8aR)-7-acetyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-N-(3-chlorophenyl)propanamide is CC(=O)N1CC[C@]2(O)CCN(CCC(=O)Nc3cccc(Cl)c3)C[C@@H]2C1.
What is the InChIKey of 3-[(4aR,8aR)-7-acetyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-N-(3-chlorophenyl)propanamide?
The InChIKey is WJJYMVLMEBKWQW-DNVCBOLYSA-N. The full InChI is InChI=1S/C19H26ClN3O3/c1-14(24)23-10-7-19(26)6-9-22(12-15(19)13-23)8-5-18(25)21-17-4-2-3-16(20)11-17/h2-4,11,15,26H,5-10,12-13H2,1H3,(H,21,25)/t15-,19-/m1/s1.
What are the key properties of 3-[(4aR,8aR)-7-acetyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-N-(3-chlorophenyl)propanamide?
3-[(4aR,8aR)-7-acetyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-N-(3-chlorophenyl)propanamide has a molecular weight of 379.89 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,8aR)-7-acetyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-N-(3-chlorophenyl)propanamide is sourced from PubChem (CID 91841580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).