6-[1-[2-[[6-[(2-amino-2-oxoethyl)-sulfinatoamino]-5-fluoro-7-hydroxynaphthalen-2-yl]amino]-2-oxoethyl]piperidin-4-yl]-3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methyl-2-oxo-8,9-dihydro-7H-imidazo[4,5-f]quinoline

C35H38FN8O8S- — CID 166549676

About 6-[1-[2-[[6-[(2-amino-2-oxoethyl)-sulfinatoamino]-5-fluoro-7-hydroxynaphthalen-2-yl]amino]-2-oxoethyl]piperidin-4-yl]-3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methyl-2-oxo-8,9-dihydro-7H-imidazo[4,5-f]quinoline

6-[1-[2-[[6-[(2-amino-2-oxoethyl)-sulfinatoamino]-5-fluoro-7-hydroxynaphthalen-2-yl]amino]-2-oxoethyl]piperidin-4-yl]-3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methyl-2-oxo-8,9-dihydro-7H-imidazo[4,5-f]quinoline (PubChem CID 166549676) has the molecular formula C35H38FN8O8S- and a molecular weight of 749.80 g/mol. Its IUPAC name is 6-[1-[2-[[6-[(2-amino-2-oxoethyl)-sulfinatoamino]-5-fluoro-7-hydroxynaphthalen-2-yl]amino]-2-oxoethyl]piperidin-4-yl]-3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methyl-2-oxo-8,9-dihydro-7H-imidazo[4,5-f]quinoline.

Molecular Properties

• Compound Name: 6-[1-[2-[[6-[(2-amino-2-oxoethyl)-sulfinatoamino]-5-fluoro-7-hydroxynaphthalen-2-yl]amino]-2-oxoethyl]piperidin-4-yl]-3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methyl-2-oxo-8,9-dihydro-7H-imidazo[4,5-f]quinoline
• PubChem CID: 166549676
• Molecular Formula: C35H38FN8O8S-
• Molecular Weight: 749.80 g/mol
• Exact Mass: 749.25
• IUPAC Name: 6-[1-[2-[[6-[(2-amino-2-oxoethyl)-sulfinatoamino]-5-fluoro-7-hydroxynaphthalen-2-yl]amino]-2-oxoethyl]piperidin-4-yl]-3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methyl-2-oxo-8,9-dihydro-7H-imidazo[4,5-f]quinoline
• SMILES: Cn1c(=O)n([C@@H]2CCC(=O)NC2=O)c2ccc3c(c21)CCCN3C1CCN(CC(=O)Nc2ccc3c(F)c(N(CC(N)=O)S(=O)[O-])c(O)cc3c2)CC1
• InChI: InChI=1S/C35H39FN8O8S/c1-40-32-23-3-2-12-42(24(23)6-7-25(32)44(35(40)50)26-8-9-29(47)39-34(26)49)21-10-13-41(14-11-21)18-30(48)38-20-4-5-22-19(15-20)16-27(45)33(31(22)36)43(53(51)52)17-28(37)46/h4-7,15-16,21,26,45H,2-3,8-14,17-18H2,1H3,(H2,37,46)(H,38,48)(H,51,52)(H,39,47,49)/p-1/t26-/m1/s1
• InChIKey: JJEFFMCNLMHJDR-AREMUKBSSA-M
• XLogP: 1.26
• TPSA: 215.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.80
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[1-[2-[[6-[(2-amino-2-oxoethyl)-sulfinatoamino]-5-fluoro-7-hydroxynaphthalen-2-yl]amino]-2-oxoethyl]piperidin-4-yl]-3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methyl-2-oxo-8,9-dihydro-7H-imidazo[4,5-f]quinoline?

The IUPAC name of 6-[1-[2-[[6-[(2-amino-2-oxoethyl)-sulfinatoamino]-5-fluoro-7-hydroxynaphthalen-2-yl]amino]-2-oxoethyl]piperidin-4-yl]-3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methyl-2-oxo-8,9-dihydro-7H-imidazo[4,5-f]quinoline (CID 166549676) is 6-[1-[2-[[6-[(2-amino-2-oxoethyl)-sulfinatoamino]-5-fluoro-7-hydroxynaphthalen-2-yl]amino]-2-oxoethyl]piperidin-4-yl]-3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methyl-2-oxo-8,9-dihydro-7H-imidazo[4,5-f]quinoline.

What is the SMILES notation for 6-[1-[2-[[6-[(2-amino-2-oxoethyl)-sulfinatoamino]-5-fluoro-7-hydroxynaphthalen-2-yl]amino]-2-oxoethyl]piperidin-4-yl]-3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methyl-2-oxo-8,9-dihydro-7H-imidazo[4,5-f]quinoline?

The canonical SMILES for 6-[1-[2-[[6-[(2-amino-2-oxoethyl)-sulfinatoamino]-5-fluoro-7-hydroxynaphthalen-2-yl]amino]-2-oxoethyl]piperidin-4-yl]-3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methyl-2-oxo-8,9-dihydro-7H-imidazo[4,5-f]quinoline is Cn1c(=O)n([C@@H]2CCC(=O)NC2=O)c2ccc3c(c21)CCCN3C1CCN(CC(=O)Nc2ccc3c(F)c(N(CC(N)=O)S(=O)[O-])c(O)cc3c2)CC1.

What is the InChIKey of 6-[1-[2-[[6-[(2-amino-2-oxoethyl)-sulfinatoamino]-5-fluoro-7-hydroxynaphthalen-2-yl]amino]-2-oxoethyl]piperidin-4-yl]-3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methyl-2-oxo-8,9-dihydro-7H-imidazo[4,5-f]quinoline?

The InChIKey is JJEFFMCNLMHJDR-AREMUKBSSA-M. The full InChI is InChI=1S/C35H39FN8O8S/c1-40-32-23-3-2-12-42(24(23)6-7-25(32)44(35(40)50)26-8-9-29(47)39-34(26)49)21-10-13-41(14-11-21)18-30(48)38-20-4-5-22-19(15-20)16-27(45)33(31(22)36)43(53(51)52)17-28(37)46/h4-7,15-16,21,26,45H,2-3,8-14,17-18H2,1H3,(H2,37,46)(H,38,48)(H,51,52)(H,39,47,49)/p-1/t26-/m1/s1.

What are the key properties of 6-[1-[2-[[6-[(2-amino-2-oxoethyl)-sulfinatoamino]-5-fluoro-7-hydroxynaphthalen-2-yl]amino]-2-oxoethyl]piperidin-4-yl]-3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methyl-2-oxo-8,9-dihydro-7H-imidazo[4,5-f]quinoline?

6-[1-[2-[[6-[(2-amino-2-oxoethyl)-sulfinatoamino]-5-fluoro-7-hydroxynaphthalen-2-yl]amino]-2-oxoethyl]piperidin-4-yl]-3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methyl-2-oxo-8,9-dihydro-7H-imidazo[4,5-f]quinoline has a molecular weight of 749.80 g/mol, XLogP of 1.26, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[2-[[6-[(2-amino-2-oxoethyl)-sulfinatoamino]-5-fluoro-7-hydroxynaphthalen-2-yl]amino]-2-oxoethyl]piperidin-4-yl]-3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methyl-2-oxo-8,9-dihydro-7H-imidazo[4,5-f]quinoline is sourced from PubChem (CID 166549676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).