1-[(4aS,8aR)-4a-(hydroxymethyl)-1-(3-phenylmethoxypropyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-6-yl]ethanone

C21H32N2O3 — CID 56907530

IUPAC1-[(4aS,8aR)-4a-(hydroxymethyl)-1-(3-phenylmethoxypropyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-6-yl]ethanone
SMILESCC(=O)N1CC[C@H]2N(CCCOCc3ccccc3)CCC[C@]2(CO)C1
InChIInChI=1S/C21H32N2O3/c1-18(25)23-13-9-20-21(16-23,17-24)10-5-11-22(20)12-6-14-26-15-19-7-3-2-4-8-19/h2-4,7-8,20,24H,5-6,9-17H2,1H3/t20-,21-/m1/s1
InChIKeySECQTAKJCGCEEV-NHCUHLMSSA-N
MW360.50 g/mol
LogP2.29
Rot. Bonds7

About 1-[(4aS,8aR)-4a-(hydroxymethyl)-1-(3-phenylmethoxypropyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-6-yl]ethanone

1-[(4aS,8aR)-4a-(hydroxymethyl)-1-(3-phenylmethoxypropyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-6-yl]ethanone (PubChem CID 56907530) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 1-[(4aS,8aR)-4a-(hydroxymethyl)-1-(3-phenylmethoxypropyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-6-yl]ethanone.

Molecular Properties

Compound Name1-[(4aS,8aR)-4a-(hydroxymethyl)-1-(3-phenylmethoxypropyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-6-yl]ethanone
PubChem CID56907530
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name1-[(4aS,8aR)-4a-(hydroxymethyl)-1-(3-phenylmethoxypropyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-6-yl]ethanone
SMILESCC(=O)N1CC[C@H]2N(CCCOCc3ccccc3)CCC[C@]2(CO)C1
InChIInChI=1S/C21H32N2O3/c1-18(25)23-13-9-20-21(16-23,17-24)10-5-11-22(20)12-6-14-26-15-19-7-3-2-4-8-19/h2-4,7-8,20,24H,5-6,9-17H2,1H3/t20-,21-/m1/s1
InChIKeySECQTAKJCGCEEV-NHCUHLMSSA-N
XLogP2.29
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[(4aS,8aR)-4a-(hydroxymethyl)-1-(3-phenylmethoxypropyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-6-yl]ethanone with MolForge

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Related Compounds

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CID 138387446
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CID 154918067
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CID 97156480
(10bR)-10b-(benzenesulfonyl)-7,10-difluoro-4-(3-phenylmethoxypropyl)-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine
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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aR)-4a-(hydroxymethyl)-1-(3-phenylmethoxypropyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-6-yl]ethanone?
The IUPAC name of 1-[(4aS,8aR)-4a-(hydroxymethyl)-1-(3-phenylmethoxypropyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-6-yl]ethanone (CID 56907530) is 1-[(4aS,8aR)-4a-(hydroxymethyl)-1-(3-phenylmethoxypropyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-6-yl]ethanone.
What is the SMILES notation for 1-[(4aS,8aR)-4a-(hydroxymethyl)-1-(3-phenylmethoxypropyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-6-yl]ethanone?
The canonical SMILES for 1-[(4aS,8aR)-4a-(hydroxymethyl)-1-(3-phenylmethoxypropyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-6-yl]ethanone is CC(=O)N1CC[C@H]2N(CCCOCc3ccccc3)CCC[C@]2(CO)C1.
What is the InChIKey of 1-[(4aS,8aR)-4a-(hydroxymethyl)-1-(3-phenylmethoxypropyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-6-yl]ethanone?
The InChIKey is SECQTAKJCGCEEV-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-18(25)23-13-9-20-21(16-23,17-24)10-5-11-22(20)12-6-14-26-15-19-7-3-2-4-8-19/h2-4,7-8,20,24H,5-6,9-17H2,1H3/t20-,21-/m1/s1.
What are the key properties of 1-[(4aS,8aR)-4a-(hydroxymethyl)-1-(3-phenylmethoxypropyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-6-yl]ethanone?
1-[(4aS,8aR)-4a-(hydroxymethyl)-1-(3-phenylmethoxypropyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-6-yl]ethanone has a molecular weight of 360.50 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aR)-4a-(hydroxymethyl)-1-(3-phenylmethoxypropyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-6-yl]ethanone is sourced from PubChem (CID 56907530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).