1-ethyl-7-[4-[(2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

C40H37FN6O8 — CID 122186982

IUPAC1-ethyl-7-[4-[(2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)c4cn(CC)c5cc6c(cc5c4=O)OCO6)CC3)cc21
InChIInChI=1S/C40H37FN6O8/c1-3-44-19-26(36(48)25-15-34-35(17-32(25)44)55-21-54-34)38(50)43-30(13-22-18-42-29-8-6-5-7-23(22)29)39(51)47-11-9-46(10-12-47)33-16-31-24(14-28(33)41)37(49)27(40(52)53)20-45(31)4-2/h5-8,14-20,30,42H,3-4,9-13,21H2,1-2H3,(H,43,50)(H,52,53)/t30-/m0/s1
InChIKeyXXEDWDXZHRTSHU-PMERELPUSA-N
MW748.77 g/mol
LogP4.09
Rot. Bonds9

About 1-ethyl-7-[4-[(2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

1-ethyl-7-[4-[(2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 122186982) has the molecular formula C40H37FN6O8 and a molecular weight of 748.77 g/mol. Its IUPAC name is 1-ethyl-7-[4-[(2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-7-[4-[(2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID122186982
Molecular FormulaC40H37FN6O8
Molecular Weight748.77 g/mol
Exact Mass748.27
IUPAC Name1-ethyl-7-[4-[(2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)c4cn(CC)c5cc6c(cc5c4=O)OCO6)CC3)cc21
InChIInChI=1S/C40H37FN6O8/c1-3-44-19-26(36(48)25-15-34-35(17-32(25)44)55-21-54-34)38(50)43-30(13-22-18-42-29-8-6-5-7-23(22)29)39(51)47-11-9-46(10-12-47)33-16-31-24(14-28(33)41)37(49)27(40(52)53)20-45(31)4-2/h5-8,14-20,30,42H,3-4,9-13,21H2,1-2H3,(H,43,50)(H,52,53)/t30-/m0/s1
InChIKeyXXEDWDXZHRTSHU-PMERELPUSA-N
XLogP4.09
TPSA168.20 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500748.77
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-ethyl-7-[4-[(2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

5-ethyl-N-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
CID 73401790
1-ethyl-6-fluoro-4-oxo-7-[4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]quinoline-3-carboxylic acid
CID 86276134
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 30380123
7-(1,3-dihydroisoindol-2-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 14795805
methyl 1-[2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylate
CID 73257046
7-[4-[(3-bromobenzoyl)carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 1045838
1-ethyl-6-fluoro-7-[4-methyl-3-(1H-pyrrol-3-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 14839385
1-ethyl-6-fluoro-7-(4-hexanoylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 4523002
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-methylbenzamide
CID 110286442
1-ethyl-6-fluoro-N-[(2S,3S)-3-hydroxybutan-2-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 167971792
1-ethyl-6-fluoro-N-[(2R)-1-hydroxypropan-2-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 167938737
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2-methoxybenzamide
CID 110286402

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-[4-[(2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-ethyl-7-[4-[(2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 122186982) is 1-ethyl-7-[4-[(2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-7-[4-[(2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-ethyl-7-[4-[(2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)c4cn(CC)c5cc6c(cc5c4=O)OCO6)CC3)cc21.
What is the InChIKey of 1-ethyl-7-[4-[(2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is XXEDWDXZHRTSHU-PMERELPUSA-N. The full InChI is InChI=1S/C40H37FN6O8/c1-3-44-19-26(36(48)25-15-34-35(17-32(25)44)55-21-54-34)38(50)43-30(13-22-18-42-29-8-6-5-7-23(22)29)39(51)47-11-9-46(10-12-47)33-16-31-24(14-28(33)41)37(49)27(40(52)53)20-45(31)4-2/h5-8,14-20,30,42H,3-4,9-13,21H2,1-2H3,(H,43,50)(H,52,53)/t30-/m0/s1.
What are the key properties of 1-ethyl-7-[4-[(2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
1-ethyl-7-[4-[(2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 748.77 g/mol, XLogP of 4.09, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-[4-[(2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 122186982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).