1-[5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-piperidin-1-ylpropan-1-one

C31H44F3N5O4 — CID 123202444

IUPAC1-[5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-piperidin-1-ylpropan-1-one
SMILESCOC1COCCC1NC1CC2CN(C(=O)CCN3CCCCC3)CC2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C31H44F3N5O4/c1-42-27-19-43-12-7-26(27)36-24-14-23-18-39(28(40)6-10-37-8-3-2-4-9-37)20-30(23,15-24)29(41)38-11-5-25-21(17-38)13-22(16-35-25)31(32,33)34/h13,16,23-24,26-27,36H,2-12,14-15,17-20H2,1H3
InChIKeyAWQBOSYTKMXZKU-UHFFFAOYSA-N
MW607.72 g/mol
LogP2.86
Rot. Bonds7

About 1-[5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-piperidin-1-ylpropan-1-one

1-[5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-piperidin-1-ylpropan-1-one (PubChem CID 123202444) has the molecular formula C31H44F3N5O4 and a molecular weight of 607.72 g/mol. Its IUPAC name is 1-[5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-piperidin-1-ylpropan-1-one
PubChem CID123202444
Molecular FormulaC31H44F3N5O4
Molecular Weight607.72 g/mol
Exact Mass607.33
IUPAC Name1-[5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-piperidin-1-ylpropan-1-one
SMILESCOC1COCCC1NC1CC2CN(C(=O)CCN3CCCCC3)CC2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C31H44F3N5O4/c1-42-27-19-43-12-7-26(27)36-24-14-23-18-39(28(40)6-10-37-8-3-2-4-9-37)20-30(23,15-24)29(41)38-11-5-25-21(17-38)13-22(16-35-25)31(32,33)34/h13,16,23-24,26-27,36H,2-12,14-15,17-20H2,1H3
InChIKeyAWQBOSYTKMXZKU-UHFFFAOYSA-N
XLogP2.86
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.72
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-piperidin-1-ylpropan-1-one with MolForge

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Related Compounds

(3aR,5R,6aR)-5-[[(3S,4R)-3-methoxyoxan-4-yl]amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
CID 72947809
(E)-1-[(3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-4,4,4-trifluorobut-2-en-1-one
CID 72947810
[5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1,2-oxazol-5-yl)methanone
CID 123835462
5-[(3-methoxyoxan-4-yl)amino]-N-(2-methylpropyl)-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbothioamide
CID 123753402
[(3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 72946014
(4-methoxyphenyl)methyl (3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 72946983
[(2R,3aS,5R,6aS)-2-hydroxy-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 71517574
[2-(4,5-dihydro-1,3-oxazol-2-yl)-5-[(3-methoxyoxan-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 123231120
[(3aS,5S,6aR)-5-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 71768689
[5-[(3-methoxyoxan-4-yl)amino]-2-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 86767124
[5-[(3-methoxyoxan-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 123978364
1-[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methoxyethanone;[2-[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-oxoethyl] acetate;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]-4-(dimethylamino)butan-1-one;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]-3-piperidin-1-ylpropan-1-one
CID 158576062

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-piperidin-1-ylpropan-1-one?
The IUPAC name of 1-[5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-piperidin-1-ylpropan-1-one (CID 123202444) is 1-[5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 1-[5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-piperidin-1-ylpropan-1-one?
The canonical SMILES for 1-[5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-piperidin-1-ylpropan-1-one is COC1COCCC1NC1CC2CN(C(=O)CCN3CCCCC3)CC2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.
What is the InChIKey of 1-[5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-piperidin-1-ylpropan-1-one?
The InChIKey is AWQBOSYTKMXZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44F3N5O4/c1-42-27-19-43-12-7-26(27)36-24-14-23-18-39(28(40)6-10-37-8-3-2-4-9-37)20-30(23,15-24)29(41)38-11-5-25-21(17-38)13-22(16-35-25)31(32,33)34/h13,16,23-24,26-27,36H,2-12,14-15,17-20H2,1H3.
What are the key properties of 1-[5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-piperidin-1-ylpropan-1-one?
1-[5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-piperidin-1-ylpropan-1-one has a molecular weight of 607.72 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 123202444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).