[2-[(4-methoxyphenyl)methylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

C26H30F3N3O2 — CID 25253833

IUPAC[2-[(4-methoxyphenyl)methylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESCOc1ccc(CNC2CC3CCCC3(C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)C2)cc1
InChIInChI=1S/C26H30F3N3O2/c1-34-22-6-4-17(5-7-22)14-30-21-12-19-3-2-9-25(19,13-21)24(33)32-10-8-23-18(16-32)11-20(15-31-23)26(27,28)29/h4-7,11,15,19,21,30H,2-3,8-10,12-14,16H2,1H3
InChIKeyOSOLQZIFCCRZIV-UHFFFAOYSA-N
MW473.54 g/mol
LogP4.73
Rot. Bonds5

About [2-[(4-methoxyphenyl)methylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

[2-[(4-methoxyphenyl)methylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (PubChem CID 25253833) has the molecular formula C26H30F3N3O2 and a molecular weight of 473.54 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
PubChem CID25253833
Molecular FormulaC26H30F3N3O2
Molecular Weight473.54 g/mol
Exact Mass473.23
IUPAC Name[2-[(4-methoxyphenyl)methylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESCOc1ccc(CNC2CC3CCCC3(C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)C2)cc1
InChIInChI=1S/C26H30F3N3O2/c1-34-22-6-4-17(5-7-22)14-30-21-12-19-3-2-9-25(19,13-21)24(33)32-10-8-23-18(16-32)11-20(15-31-23)26(27,28)29/h4-7,11,15,19,21,30H,2-3,8-10,12-14,16H2,1H3
InChIKeyOSOLQZIFCCRZIV-UHFFFAOYSA-N
XLogP4.73
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[(4-methoxyphenyl)methylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (CID 25253833) is [2-[(4-methoxyphenyl)methylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.
What is the SMILES notation for [2-[(4-methoxyphenyl)methylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The canonical SMILES for [2-[(4-methoxyphenyl)methylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is COc1ccc(CNC2CC3CCCC3(C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)C2)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)methylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The InChIKey is OSOLQZIFCCRZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O2/c1-34-22-6-4-17(5-7-22)14-30-21-12-19-3-2-9-25(19,13-21)24(33)32-10-8-23-18(16-32)11-20(15-31-23)26(27,28)29/h4-7,11,15,19,21,30H,2-3,8-10,12-14,16H2,1H3.
What are the key properties of [2-[(4-methoxyphenyl)methylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
[2-[(4-methoxyphenyl)methylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone has a molecular weight of 473.54 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is sourced from PubChem (CID 25253833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).