[(2R,3aS,5R,6aS)-2-(dimethylamino)-5-[(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

C26H37F3N4O3 — CID 71517737

IUPAC[(2R,3aS,5R,6aS)-2-(dimethylamino)-5-[(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]2C[C@@H](N(C)C)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C26H37F3N4O3/c1-32(2)20-10-17-9-19(31-22-5-7-36-15-23(22)35-3)11-25(17,12-20)24(34)33-6-4-21-16(14-33)8-18(13-30-21)26(27,28)29/h8,13,17,19-20,22-23,31H,4-7,9-12,14-15H2,1-3H3/t17-,19+,20+,22?,23?,25-/m0/s1
InChIKeyLYVMQUACCANJCS-XXUAZWMNSA-N
MW510.60 g/mol
LogP2.87
Rot. Bonds5

About [(2R,3aS,5R,6aS)-2-(dimethylamino)-5-[(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,3aS,5R,6aS)-2-(dimethylamino)-5-[(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 71517737) has the molecular formula C26H37F3N4O3 and a molecular weight of 510.60 g/mol. Its IUPAC name is [(2R,3aS,5R,6aS)-2-(dimethylamino)-5-[(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,3aS,5R,6aS)-2-(dimethylamino)-5-[(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 CID71517737
Molecular FormulaC26H37F3N4O3
Molecular Weight510.60 g/mol
Exact Mass510.28
IUPAC Name[(2R,3aS,5R,6aS)-2-(dimethylamino)-5-[(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]2C[C@@H](N(C)C)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C26H37F3N4O3/c1-32(2)20-10-17-9-19(31-22-5-7-36-15-23(22)35-3)11-25(17,12-20)24(34)33-6-4-21-16(14-33)8-18(13-30-21)26(27,28)29/h8,13,17,19-20,22-23,31H,4-7,9-12,14-15H2,1-3H3/t17-,19+,20+,22?,23?,25-/m0/s1
InChIKeyLYVMQUACCANJCS-XXUAZWMNSA-N
XLogP2.87
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R,3aS,5R,6aS)-2-(dimethylamino)-5-[(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,3aS,5R,6aS)-2-(dimethylamino)-5-[(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,3aS,5R,6aS)-2-(dimethylamino)-5-[(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 71517737) is [(2R,3aS,5R,6aS)-2-(dimethylamino)-5-[(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,3aS,5R,6aS)-2-(dimethylamino)-5-[(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,3aS,5R,6aS)-2-(dimethylamino)-5-[(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]2C[C@@H](N(C)C)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.
What is the InChIKey of [(2R,3aS,5R,6aS)-2-(dimethylamino)-5-[(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 LYVMQUACCANJCS-XXUAZWMNSA-N. The full InChI is InChI=1S/C26H37F3N4O3/c1-32(2)20-10-17-9-19(31-22-5-7-36-15-23(22)35-3)11-25(17,12-20)24(34)33-6-4-21-16(14-33)8-18(13-30-21)26(27,28)29/h8,13,17,19-20,22-23,31H,4-7,9-12,14-15H2,1-3H3/t17-,19+,20+,22?,23?,25-/m0/s1.
What are the key properties of [(2R,3aS,5R,6aS)-2-(dimethylamino)-5-[(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,3aS,5R,6aS)-2-(dimethylamino)-5-[(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 510.60 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aS,5R,6aS)-2-(dimethylamino)-5-[(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 71517737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).