7-[4-[[4-[[5-(diaminomethylideneamino)-2-[[1-(ethylcarbamoyl)cyclobutanecarbonyl]amino]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C38H50FN9O7 — CID 118173368

IUPAC7-[4-[[4-[[5-(diaminomethylideneamino)-2-[[1-(ethylcarbamoyl)cyclobutanecarbonyl]amino]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCNC(=O)C1(C(=O)NC(CCCN=C(N)N)CNc2ccc(COC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5CC)CC3)cc2)CCC1
InChIInChI=1S/C38H50FN9O7/c1-3-42-34(52)38(12-6-13-38)35(53)45-26(7-5-14-43-36(40)41)21-44-25-10-8-24(9-11-25)23-55-37(54)48-17-15-47(16-18-48)31-20-30-27(19-29(31)39)32(49)28(33(50)51)22-46(30)4-2/h8-11,19-20,22,26,44H,3-7,12-18,21,23H2,1-2H3,(H,42,52)(H,45,53)(H,50,51)(H4,40,41,43)
InChIKeyPWBDYNVJAPUOGM-UHFFFAOYSA-N
MW763.87 g/mol
LogP2.57
Rot. Bonds16

About 7-[4-[[4-[[5-(diaminomethylideneamino)-2-[[1-(ethylcarbamoyl)cyclobutanecarbonyl]amino]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[[4-[[5-(diaminomethylideneamino)-2-[[1-(ethylcarbamoyl)cyclobutanecarbonyl]amino]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 118173368) has the molecular formula C38H50FN9O7 and a molecular weight of 763.87 g/mol. Its IUPAC name is 7-[4-[[4-[[5-(diaminomethylideneamino)-2-[[1-(ethylcarbamoyl)cyclobutanecarbonyl]amino]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[4-[[4-[[5-(diaminomethylideneamino)-2-[[1-(ethylcarbamoyl)cyclobutanecarbonyl]amino]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID118173368
Molecular FormulaC38H50FN9O7
Molecular Weight763.87 g/mol
Exact Mass763.38
IUPAC Name7-[4-[[4-[[5-(diaminomethylideneamino)-2-[[1-(ethylcarbamoyl)cyclobutanecarbonyl]amino]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCNC(=O)C1(C(=O)NC(CCCN=C(N)N)CNc2ccc(COC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5CC)CC3)cc2)CCC1
InChIInChI=1S/C38H50FN9O7/c1-3-42-34(52)38(12-6-13-38)35(53)45-26(7-5-14-43-36(40)41)21-44-25-10-8-24(9-11-25)23-55-37(54)48-17-15-47(16-18-48)31-20-30-27(19-29(31)39)32(49)28(33(50)51)22-46(30)4-2/h8-11,19-20,22,26,44H,3-7,12-18,21,23H2,1-2H3,(H,42,52)(H,45,53)(H,50,51)(H4,40,41,43)
InChIKeyPWBDYNVJAPUOGM-UHFFFAOYSA-N
XLogP2.57
TPSA226.71 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.87
LogP ≤ 52.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 7-[4-[[4-[[5-(diaminomethylideneamino)-2-[[1-(ethylcarbamoyl)cyclobutanecarbonyl]amino]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-[[5-(diaminomethylideneamino)-2-[[1-(ethylcarbamoyl)cyclobutanecarbonyl]amino]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[4-[[4-[[5-(diaminomethylideneamino)-2-[[1-(ethylcarbamoyl)cyclobutanecarbonyl]amino]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 118173368) is 7-[4-[[4-[[5-(diaminomethylideneamino)-2-[[1-(ethylcarbamoyl)cyclobutanecarbonyl]amino]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[4-[[4-[[5-(diaminomethylideneamino)-2-[[1-(ethylcarbamoyl)cyclobutanecarbonyl]amino]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[4-[[4-[[5-(diaminomethylideneamino)-2-[[1-(ethylcarbamoyl)cyclobutanecarbonyl]amino]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCNC(=O)C1(C(=O)NC(CCCN=C(N)N)CNc2ccc(COC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5CC)CC3)cc2)CCC1.
What is the InChIKey of 7-[4-[[4-[[5-(diaminomethylideneamino)-2-[[1-(ethylcarbamoyl)cyclobutanecarbonyl]amino]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is PWBDYNVJAPUOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50FN9O7/c1-3-42-34(52)38(12-6-13-38)35(53)45-26(7-5-14-43-36(40)41)21-44-25-10-8-24(9-11-25)23-55-37(54)48-17-15-47(16-18-48)31-20-30-27(19-29(31)39)32(49)28(33(50)51)22-46(30)4-2/h8-11,19-20,22,26,44H,3-7,12-18,21,23H2,1-2H3,(H,42,52)(H,45,53)(H,50,51)(H4,40,41,43).
What are the key properties of 7-[4-[[4-[[5-(diaminomethylideneamino)-2-[[1-(ethylcarbamoyl)cyclobutanecarbonyl]amino]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
7-[4-[[4-[[5-(diaminomethylideneamino)-2-[[1-(ethylcarbamoyl)cyclobutanecarbonyl]amino]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 763.87 g/mol, XLogP of 2.57, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[4-[[5-(diaminomethylideneamino)-2-[[1-(ethylcarbamoyl)cyclobutanecarbonyl]amino]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 118173368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).