(3aS,4R,5R,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-4-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C24H29F3N2O5 — CID 146811716

IUPAC(3aS,4R,5R,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-4-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCOC1COCCC1C[C@@H]1C[C@H]2OC(=O)C[C@H]2[C@@H]1C(=O)N1CCc2ncc(C(F)(F)F)cc2C1
InChIInChI=1S/C24H29F3N2O5/c1-32-20-12-33-5-3-13(20)6-14-8-19-17(9-21(30)34-19)22(14)23(31)29-4-2-18-15(11-29)7-16(10-28-18)24(25,26)27/h7,10,13-14,17,19-20,22H,2-6,8-9,11-12H2,1H3/t13?,14-,17-,19-,20?,22-/m1/s1
InChIKeySAHACWFSZAXWIQ-KZRLMZGJSA-N
MW482.50 g/mol
LogP2.99
Rot. Bonds4

About (3aS,4R,5R,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-4-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aS,4R,5R,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-4-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 146811716) has the molecular formula C24H29F3N2O5 and a molecular weight of 482.50 g/mol. Its IUPAC name is (3aS,4R,5R,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-4-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aS,4R,5R,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-4-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID146811716
Molecular FormulaC24H29F3N2O5
Molecular Weight482.50 g/mol
Exact Mass482.20
IUPAC Name(3aS,4R,5R,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-4-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCOC1COCCC1C[C@@H]1C[C@H]2OC(=O)C[C@H]2[C@@H]1C(=O)N1CCc2ncc(C(F)(F)F)cc2C1
InChIInChI=1S/C24H29F3N2O5/c1-32-20-12-33-5-3-13(20)6-14-8-19-17(9-21(30)34-19)22(14)23(31)29-4-2-18-15(11-29)7-16(10-28-18)24(25,26)27/h7,10,13-14,17,19-20,22H,2-6,8-9,11-12H2,1H3/t13?,14-,17-,19-,20?,22-/m1/s1
InChIKeySAHACWFSZAXWIQ-KZRLMZGJSA-N
XLogP2.99
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,4R,5R,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-4-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Related Compounds

[(3aS,4R,5R,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-phenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 159045730
[(3aS,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 159338756
[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(morpholine-4-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 158961192
[(1S)-3-[[(4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;propane
CID 143046575
1-[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]prop-2-yn-1-one
CID 159418475
[(3aR,5S,6aR)-2-benzyl-5-[(3-methoxyoxan-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 157327618
[3-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;2-methylpropane
CID 143046584
[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(3-phenylpropanethioyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 147205313
(3-methylphenyl)methyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 161156399
tert-butyl 4-[2-[(1R,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopent-2-en-1-yl]ethyl]piperidine-1-carboxylate
CID 169158608
[3-[(3-ethoxyoxan-4-yl)amino]cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;propane
CID 142976977
[(1S)-1-(2-hydroxyethyl)-3-[2-hydroxyethyl-(3-methoxyoxan-4-yl)amino]cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 130413573

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-4-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aS,4R,5R,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-4-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 146811716) is (3aS,4R,5R,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-4-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aS,4R,5R,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-4-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aS,4R,5R,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-4-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is COC1COCCC1C[C@@H]1C[C@H]2OC(=O)C[C@H]2[C@@H]1C(=O)N1CCc2ncc(C(F)(F)F)cc2C1.
What is the InChIKey of (3aS,4R,5R,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-4-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is SAHACWFSZAXWIQ-KZRLMZGJSA-N. The full InChI is InChI=1S/C24H29F3N2O5/c1-32-20-12-33-5-3-13(20)6-14-8-19-17(9-21(30)34-19)22(14)23(31)29-4-2-18-15(11-29)7-16(10-28-18)24(25,26)27/h7,10,13-14,17,19-20,22H,2-6,8-9,11-12H2,1H3/t13?,14-,17-,19-,20?,22-/m1/s1.
What are the key properties of (3aS,4R,5R,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-4-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aS,4R,5R,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-4-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 482.50 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-4-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 146811716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).