N-(4-amino-4-oxobutan-2-yl)-6'-[1-[cyclopropylmethyl(fluoro)amino]ethyl]-5,6'-dihydroxy-2'-oxospiro[1,2-dihydroindene-3,7'-5,8-dihydro-1H-quinoline]-3'-carboxamide

C28H35FN4O5 — CID 126489606

IUPACN-(4-amino-4-oxobutan-2-yl)-6'-[1-[cyclopropylmethyl(fluoro)amino]ethyl]-5,6'-dihydroxy-2'-oxospiro[1,2-dihydroindene-3,7'-5,8-dihydro-1H-quinoline]-3'-carboxamide
SMILESCC(CC(N)=O)NC(=O)c1cc2c([nH]c1=O)CC1(CCc3ccc(O)cc31)C(O)(C(C)N(F)CC1CC1)C2
InChIInChI=1S/C28H35FN4O5/c1-15(9-24(30)35)31-25(36)21-10-19-12-28(38,16(2)33(29)14-17-3-4-17)27(13-23(19)32-26(21)37)8-7-18-5-6-20(34)11-22(18)27/h5-6,10-11,15-17,34,38H,3-4,7-9,12-14H2,1-2H3,(H2,30,35)(H,31,36)(H,32,37)
InChIKeyZIEBUMKANFIGOF-UHFFFAOYSA-N
MW526.61 g/mol
LogP1.77
Rot. Bonds8

About N-(4-amino-4-oxobutan-2-yl)-6'-[1-[cyclopropylmethyl(fluoro)amino]ethyl]-5,6'-dihydroxy-2'-oxospiro[1,2-dihydroindene-3,7'-5,8-dihydro-1H-quinoline]-3'-carboxamide

N-(4-amino-4-oxobutan-2-yl)-6'-[1-[cyclopropylmethyl(fluoro)amino]ethyl]-5,6'-dihydroxy-2'-oxospiro[1,2-dihydroindene-3,7'-5,8-dihydro-1H-quinoline]-3'-carboxamide (PubChem CID 126489606) has the molecular formula C28H35FN4O5 and a molecular weight of 526.61 g/mol. Its IUPAC name is N-(4-amino-4-oxobutan-2-yl)-6'-[1-[cyclopropylmethyl(fluoro)amino]ethyl]-5,6'-dihydroxy-2'-oxospiro[1,2-dihydroindene-3,7'-5,8-dihydro-1H-quinoline]-3'-carboxamide.

Molecular Properties

Compound NameN-(4-amino-4-oxobutan-2-yl)-6'-[1-[cyclopropylmethyl(fluoro)amino]ethyl]-5,6'-dihydroxy-2'-oxospiro[1,2-dihydroindene-3,7'-5,8-dihydro-1H-quinoline]-3'-carboxamide
PubChem CID126489606
Molecular FormulaC28H35FN4O5
Molecular Weight526.61 g/mol
Exact Mass526.26
IUPAC NameN-(4-amino-4-oxobutan-2-yl)-6'-[1-[cyclopropylmethyl(fluoro)amino]ethyl]-5,6'-dihydroxy-2'-oxospiro[1,2-dihydroindene-3,7'-5,8-dihydro-1H-quinoline]-3'-carboxamide
SMILESCC(CC(N)=O)NC(=O)c1cc2c([nH]c1=O)CC1(CCc3ccc(O)cc31)C(O)(C(C)N(F)CC1CC1)C2
InChIInChI=1S/C28H35FN4O5/c1-15(9-24(30)35)31-25(36)21-10-19-12-28(38,16(2)33(29)14-17-3-4-17)27(13-23(19)32-26(21)37)8-7-18-5-6-20(34)11-22(18)27/h5-6,10-11,15-17,34,38H,3-4,7-9,12-14H2,1-2H3,(H2,30,35)(H,31,36)(H,32,37)
InChIKeyZIEBUMKANFIGOF-UHFFFAOYSA-N
XLogP1.77
TPSA148.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.61
LogP ≤ 51.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

(1R,10S,11R)-12-(2-fluoroethyl)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
CID 90231120
5a-Hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
CID 123310150
(1S,10R)-19-(cyclopropylmethyl)-13-hydroxy-6-oxo-7,19-diazapentacyclo[8.7.4.01,10.03,8.011,16]henicosa-3(8),4,11(16),12,14-pentaene-5-carboxamide
CID 123391204
7-(2-Fluoroethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
CID 123589912
(5aS,6R,9aR)-7-(2-fluoroethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
CID 126489621
(5aS,6R)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
CID 126489708
(5aS,6R,9aR)-7-(2-fluoroethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2,5,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide
CID 126489957
(5aS,6R,9aR)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
CID 126489958
(E)-3-[2-(2-fluoroethyl)-6-formamido-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-2-methylprop-2-enamide
CID 126489967
6-[[(2R,3S,4R)-1-(2-fluoroethyl)-3-hydroxy-4-(5-hydroxy-2-methylphenyl)-2,3-dimethylpiperidin-4-yl]methyl]-5-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 126489971
(9aR)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
CID 144643675
(1S,10R,11S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
CID 90231071

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-oxobutan-2-yl)-6'-[1-[cyclopropylmethyl(fluoro)amino]ethyl]-5,6'-dihydroxy-2'-oxospiro[1,2-dihydroindene-3,7'-5,8-dihydro-1H-quinoline]-3'-carboxamide?
The IUPAC name of N-(4-amino-4-oxobutan-2-yl)-6'-[1-[cyclopropylmethyl(fluoro)amino]ethyl]-5,6'-dihydroxy-2'-oxospiro[1,2-dihydroindene-3,7'-5,8-dihydro-1H-quinoline]-3'-carboxamide (CID 126489606) is N-(4-amino-4-oxobutan-2-yl)-6'-[1-[cyclopropylmethyl(fluoro)amino]ethyl]-5,6'-dihydroxy-2'-oxospiro[1,2-dihydroindene-3,7'-5,8-dihydro-1H-quinoline]-3'-carboxamide.
What is the SMILES notation for N-(4-amino-4-oxobutan-2-yl)-6'-[1-[cyclopropylmethyl(fluoro)amino]ethyl]-5,6'-dihydroxy-2'-oxospiro[1,2-dihydroindene-3,7'-5,8-dihydro-1H-quinoline]-3'-carboxamide?
The canonical SMILES for N-(4-amino-4-oxobutan-2-yl)-6'-[1-[cyclopropylmethyl(fluoro)amino]ethyl]-5,6'-dihydroxy-2'-oxospiro[1,2-dihydroindene-3,7'-5,8-dihydro-1H-quinoline]-3'-carboxamide is CC(CC(N)=O)NC(=O)c1cc2c([nH]c1=O)CC1(CCc3ccc(O)cc31)C(O)(C(C)N(F)CC1CC1)C2.
What is the InChIKey of N-(4-amino-4-oxobutan-2-yl)-6'-[1-[cyclopropylmethyl(fluoro)amino]ethyl]-5,6'-dihydroxy-2'-oxospiro[1,2-dihydroindene-3,7'-5,8-dihydro-1H-quinoline]-3'-carboxamide?
The InChIKey is ZIEBUMKANFIGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O5/c1-15(9-24(30)35)31-25(36)21-10-19-12-28(38,16(2)33(29)14-17-3-4-17)27(13-23(19)32-26(21)37)8-7-18-5-6-20(34)11-22(18)27/h5-6,10-11,15-17,34,38H,3-4,7-9,12-14H2,1-2H3,(H2,30,35)(H,31,36)(H,32,37).
What are the key properties of N-(4-amino-4-oxobutan-2-yl)-6'-[1-[cyclopropylmethyl(fluoro)amino]ethyl]-5,6'-dihydroxy-2'-oxospiro[1,2-dihydroindene-3,7'-5,8-dihydro-1H-quinoline]-3'-carboxamide?
N-(4-amino-4-oxobutan-2-yl)-6'-[1-[cyclopropylmethyl(fluoro)amino]ethyl]-5,6'-dihydroxy-2'-oxospiro[1,2-dihydroindene-3,7'-5,8-dihydro-1H-quinoline]-3'-carboxamide has a molecular weight of 526.61 g/mol, XLogP of 1.77, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-oxobutan-2-yl)-6'-[1-[cyclopropylmethyl(fluoro)amino]ethyl]-5,6'-dihydroxy-2'-oxospiro[1,2-dihydroindene-3,7'-5,8-dihydro-1H-quinoline]-3'-carboxamide is sourced from PubChem (CID 126489606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).