4-[(3,5-dimethylpiperazin-1-yl)methyl]-N-[[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methyl]-3-(trifluoromethyl)benzamide

C33H34F3N5O4 — CID 123840024

IUPAC4-[(3,5-dimethylpiperazin-1-yl)methyl]-N-[[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methyl]-3-(trifluoromethyl)benzamide
SMILESCC1CN(Cc2ccc(C(=O)NCC3C4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5C34)cc2C(F)(F)F)CC(C)N1
InChIInChI=1S/C33H34F3N5O4/c1-17-14-41(15-18(2)39-17)16-20-4-3-19(11-25(20)33(34,35)36)32(43)38-13-24-29-23-12-21(5-7-26(23)45-30(24)29)44-27-9-10-37-31-22(27)6-8-28(42)40-31/h3-5,7,9-12,17-18,24,29-30,39H,6,8,13-16H2,1-2H3,(H,38,43)(H,37,40,42)
InChIKeyHRPIWYWKHNSXLQ-UHFFFAOYSA-N
MW621.66 g/mol
LogP4.86
Rot. Bonds7

About 4-[(3,5-dimethylpiperazin-1-yl)methyl]-N-[[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methyl]-3-(trifluoromethyl)benzamide

4-[(3,5-dimethylpiperazin-1-yl)methyl]-N-[[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methyl]-3-(trifluoromethyl)benzamide (PubChem CID 123840024) has the molecular formula C33H34F3N5O4 and a molecular weight of 621.66 g/mol. Its IUPAC name is 4-[(3,5-dimethylpiperazin-1-yl)methyl]-N-[[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(3,5-dimethylpiperazin-1-yl)methyl]-N-[[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methyl]-3-(trifluoromethyl)benzamide
PubChem CID123840024
Molecular FormulaC33H34F3N5O4
Molecular Weight621.66 g/mol
Exact Mass621.26
IUPAC Name4-[(3,5-dimethylpiperazin-1-yl)methyl]-N-[[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methyl]-3-(trifluoromethyl)benzamide
SMILESCC1CN(Cc2ccc(C(=O)NCC3C4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5C34)cc2C(F)(F)F)CC(C)N1
InChIInChI=1S/C33H34F3N5O4/c1-17-14-41(15-18(2)39-17)16-20-4-3-19(11-25(20)33(34,35)36)32(43)38-13-24-29-23-12-21(5-7-26(23)45-30(24)29)44-27-9-10-37-31-22(27)6-8-28(42)40-31/h3-5,7,9-12,17-18,24,29-30,39H,6,8,13-16H2,1-2H3,(H,38,43)(H,37,40,42)
InChIKeyHRPIWYWKHNSXLQ-UHFFFAOYSA-N
XLogP4.86
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.66
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[(3,5-dimethylpiperazin-1-yl)methyl]-N-[[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methyl]-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

5-[[(1S,1aR,6bR)-1-[2-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 158461496
5-[[1-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 161456605
N-[(1S,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide
CID 129189453
N-[(2R,3S)-3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-2,3-dihydro-1-benzofuran-2-yl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide
CID 129189454
5-[[(1R,1aR,6bR)-1-amino-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1R,1aS,6bS)-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;hydrochloride
CID 158705780
5-(1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yloxy)-3,4-dihydro-1H-1,8-naphthyridin-2-one;N-methylmethanamine;4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide
CID 144764358
N-[(1R,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethoxy)benzamide
CID 86764541
5-[[(1S,1aR,6bR)-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 148918626
N-[(1S,1aS,6bS)-5-[(2-oxo-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 121377603
N-[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1aH-cyclopropa[b][1]benzofuran-1-yl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide
CID 123732025
4-[(4-ethylpiperazin-1-yl)methyl]-3-methoxy-N-[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]benzamide
CID 123347150
5-[[(1S,1aR,6bR)-1-[2-[3-bromo-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 158172820

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylpiperazin-1-yl)methyl]-N-[[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(3,5-dimethylpiperazin-1-yl)methyl]-N-[[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methyl]-3-(trifluoromethyl)benzamide (CID 123840024) is 4-[(3,5-dimethylpiperazin-1-yl)methyl]-N-[[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(3,5-dimethylpiperazin-1-yl)methyl]-N-[[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(3,5-dimethylpiperazin-1-yl)methyl]-N-[[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methyl]-3-(trifluoromethyl)benzamide is CC1CN(Cc2ccc(C(=O)NCC3C4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5C34)cc2C(F)(F)F)CC(C)N1.
What is the InChIKey of 4-[(3,5-dimethylpiperazin-1-yl)methyl]-N-[[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is HRPIWYWKHNSXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N5O4/c1-17-14-41(15-18(2)39-17)16-20-4-3-19(11-25(20)33(34,35)36)32(43)38-13-24-29-23-12-21(5-7-26(23)45-30(24)29)44-27-9-10-37-31-22(27)6-8-28(42)40-31/h3-5,7,9-12,17-18,24,29-30,39H,6,8,13-16H2,1-2H3,(H,38,43)(H,37,40,42).
What are the key properties of 4-[(3,5-dimethylpiperazin-1-yl)methyl]-N-[[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methyl]-3-(trifluoromethyl)benzamide?
4-[(3,5-dimethylpiperazin-1-yl)methyl]-N-[[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 621.66 g/mol, XLogP of 4.86, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylpiperazin-1-yl)methyl]-N-[[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 123840024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).