[(2R,3aR,6aR)-2-[(3-methoxyoxan-4-yl)amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

C24H32F3N3O3 — CID 71518574

IUPAC[(2R,3aR,6aR)-2-[(3-methoxyoxan-4-yl)amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESCOC1COCCC1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C24H32F3N3O3/c1-32-21-14-33-8-5-20(21)29-18-10-16-3-2-6-23(16,11-18)22(31)30-7-4-19-15(13-30)9-17(12-28-19)24(25,26)27/h9,12,16,18,20-21,29H,2-8,10-11,13-14H2,1H3/t16-,18-,20?,21?,23-/m1/s1
InChIKeySQIBVAVXYSKQBW-YEKMGZOJSA-N
MW467.53 g/mol
LogP3.33
Rot. Bonds4

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

[(2R,3aR,6aR)-2-[(3-methoxyoxan-4-yl)amino]-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 71518574) has the molecular formula C24H32F3N3O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is [(2R,3aR,6aR)-2-[(3-methoxyoxan-4-yl)amino]-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[(2R,3aR,6aR)-2-[(3-methoxyoxan-4-yl)amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
PubChem CID71518574
Molecular FormulaC24H32F3N3O3
Molecular Weight467.53 g/mol
Exact Mass467.24
IUPAC Name[(2R,3aR,6aR)-2-[(3-methoxyoxan-4-yl)amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESCOC1COCCC1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C24H32F3N3O3/c1-32-21-14-33-8-5-20(21)29-18-10-16-3-2-6-23(16,11-18)22(31)30-7-4-19-15(13-30)9-17(12-28-19)24(25,26)27/h9,12,16,18,20-21,29H,2-8,10-11,13-14H2,1H3/t16-,18-,20?,21?,23-/m1/s1
InChIKeySQIBVAVXYSKQBW-YEKMGZOJSA-N
XLogP3.33
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R,3aR,6aR)-2-[(3-methoxyoxan-4-yl)amino]-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 [(2R,3aR,6aR)-2-[(3-methoxyoxan-4-yl)amino]-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 [(2R,3aR,6aR)-2-[(3-methoxyoxan-4-yl)amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (CID 71518574) is [(2R,3aR,6aR)-2-[(3-methoxyoxan-4-yl)amino]-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 [(2R,3aR,6aR)-2-[(3-methoxyoxan-4-yl)amino]-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 [(2R,3aR,6aR)-2-[(3-methoxyoxan-4-yl)amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is COC1COCCC1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.
What is the InChIKey of [(2R,3aR,6aR)-2-[(3-methoxyoxan-4-yl)amino]-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 SQIBVAVXYSKQBW-YEKMGZOJSA-N. The full InChI is InChI=1S/C24H32F3N3O3/c1-32-21-14-33-8-5-20(21)29-18-10-16-3-2-6-23(16,11-18)22(31)30-7-4-19-15(13-30)9-17(12-28-19)24(25,26)27/h9,12,16,18,20-21,29H,2-8,10-11,13-14H2,1H3/t16-,18-,20?,21?,23-/m1/s1.
What are the key properties of [(2R,3aR,6aR)-2-[(3-methoxyoxan-4-yl)amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
[(2R,3aR,6aR)-2-[(3-methoxyoxan-4-yl)amino]-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 467.53 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aR,6aR)-2-[(3-methoxyoxan-4-yl)amino]-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 71518574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).