ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-[(3-bromo-4-oxo-1H-quinolin-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

C30H36BrN3O6 — CID 158486822

IUPACethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-[(3-bromo-4-oxo-1H-quinolin-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
SMILESCCOC(=O)[C@]12CC(=O)[C@@H]3C[C@@H](Oc4[nH]c5ccccc5c(=O)c4Br)CN3C(=O)[C@@H](N)CCCCC/C=C\[C@@H]1C2
InChIInChI=1S/C30H36BrN3O6/c1-2-39-29(38)30-15-18(30)10-6-4-3-5-7-12-21(32)28(37)34-17-19(14-23(34)24(35)16-30)40-27-25(31)26(36)20-11-8-9-13-22(20)33-27/h6,8-11,13,18-19,21,23H,2-5,7,12,14-17,32H2,1H3,(H,33,36)/b10-6-/t18-,19-,21+,23+,30-/m1/s1
InChIKeyHIEVFJJPRBUPJZ-KAQPIOTLSA-N
MW614.54 g/mol
LogP4.02
Rot. Bonds4

About ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-[(3-bromo-4-oxo-1H-quinolin-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-[(3-bromo-4-oxo-1H-quinolin-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (PubChem CID 158486822) has the molecular formula C30H36BrN3O6 and a molecular weight of 614.54 g/mol. Its IUPAC name is ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-[(3-bromo-4-oxo-1H-quinolin-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-[(3-bromo-4-oxo-1H-quinolin-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
PubChem CID158486822
Molecular FormulaC30H36BrN3O6
Molecular Weight614.54 g/mol
Exact Mass613.18
IUPAC Nameethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-[(3-bromo-4-oxo-1H-quinolin-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
SMILESCCOC(=O)[C@]12CC(=O)[C@@H]3C[C@@H](Oc4[nH]c5ccccc5c(=O)c4Br)CN3C(=O)[C@@H](N)CCCCC/C=C\[C@@H]1C2
InChIInChI=1S/C30H36BrN3O6/c1-2-39-29(38)30-15-18(30)10-6-4-3-5-7-12-21(32)28(37)34-17-19(14-23(34)24(35)16-30)40-27-25(31)26(36)20-11-8-9-13-22(20)33-27/h6,8-11,13,18-19,21,23H,2-5,7,12,14-17,32H2,1H3,(H,33,36)/b10-6-/t18-,19-,21+,23+,30-/m1/s1
InChIKeyHIEVFJJPRBUPJZ-KAQPIOTLSA-N
XLogP4.02
TPSA131.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.54
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-[(3-bromo-4-oxo-1H-quinolin-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate with MolForge

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Related Compounds

ethyl (1S,4R,6R,7Z,14S,18R)-14-amino-18-[3-(3-bromophenyl)quinoxalin-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 58275607
methyl (7Z)-14-amino-18-methoxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 158882992
ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(7-ethenyl-6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydrochloride
CID 162251488
methyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 123715086
ethyl (1S,4R,6S,7Z,14S)-14-methyl-2,15,18-trioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 162255595
(1S,4R,6S,7Z,14R,18R)-18-isoquinolin-1-yloxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 160731382
ethyl (1S,4R,6S,7Z,14S,18R)-14-(3-fluoroanilino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 58177126
ethyl 3-[[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]quinoxaline-2-carboxylate
CID 123916997
4-bromobenzenesulfonyl chloride;ethyl (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18S)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 162174383
(1S,4R,6R,7Z,14R,18R)-14-[(4-fluoro-3-methylphenyl)methyl]-18-isoquinolin-1-yloxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 58176986
[(1S,4R,6S,7Z,14S,18R)-4-ethoxycarbonyl-18-(4-nitrobenzoyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium;4-methylbenzenesulfonate
CID 161132166
(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 123773856

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-[(3-bromo-4-oxo-1H-quinolin-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The IUPAC name of ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-[(3-bromo-4-oxo-1H-quinolin-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (CID 158486822) is ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-[(3-bromo-4-oxo-1H-quinolin-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.
What is the SMILES notation for ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-[(3-bromo-4-oxo-1H-quinolin-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The canonical SMILES for ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-[(3-bromo-4-oxo-1H-quinolin-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is CCOC(=O)[C@]12CC(=O)[C@@H]3C[C@@H](Oc4[nH]c5ccccc5c(=O)c4Br)CN3C(=O)[C@@H](N)CCCCC/C=C\[C@@H]1C2.
What is the InChIKey of ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-[(3-bromo-4-oxo-1H-quinolin-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The InChIKey is HIEVFJJPRBUPJZ-KAQPIOTLSA-N. The full InChI is InChI=1S/C30H36BrN3O6/c1-2-39-29(38)30-15-18(30)10-6-4-3-5-7-12-21(32)28(37)34-17-19(14-23(34)24(35)16-30)40-27-25(31)26(36)20-11-8-9-13-22(20)33-27/h6,8-11,13,18-19,21,23H,2-5,7,12,14-17,32H2,1H3,(H,33,36)/b10-6-/t18-,19-,21+,23+,30-/m1/s1.
What are the key properties of ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-[(3-bromo-4-oxo-1H-quinolin-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-[(3-bromo-4-oxo-1H-quinolin-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate has a molecular weight of 614.54 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-[(3-bromo-4-oxo-1H-quinolin-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is sourced from PubChem (CID 158486822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).