ethyl (1S,4R,6S,11S)-15-(7-methoxy-2-phenylquinolin-4-yl)oxy-11-[(2-methylpropan-2-yl)oxycarbonylamino]-2,12-dioxo-3,13-diazatricyclo[11.3.0.04,6]hexadec-7-ene-4-carboxylate

C38H44N4O8 — CID 67221114

IUPACethyl (1S,4R,6S,11S)-15-(7-methoxy-2-phenylquinolin-4-yl)oxy-11-[(2-methylpropan-2-yl)oxycarbonylamino]-2,12-dioxo-3,13-diazatricyclo[11.3.0.04,6]hexadec-7-ene-4-carboxylate
SMILESCCOC(=O)[C@@]12C[C@H]1C=CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC(Oc3cc(-c4ccccc4)nc4cc(OC)ccc34)C[C@H]1C(=O)N2
InChIInChI=1S/C38H44N4O8/c1-6-48-35(45)38-21-24(38)14-10-11-15-28(40-36(46)50-37(2,3)4)34(44)42-22-26(19-31(42)33(43)41-38)49-32-20-29(23-12-8-7-9-13-23)39-30-18-25(47-5)16-17-27(30)32/h7-10,12-14,16-18,20,24,26,28,31H,6,11,15,19,21-22H2,1-5H3,(H,40,46)(H,41,43)/t24-,26?,28+,31+,38-/m1/s1
InChIKeyNYIZHYVCYHJRMK-OLONLZKFSA-N
MW684.79 g/mol
LogP4.94
Rot. Bonds7

About ethyl (1S,4R,6S,11S)-15-(7-methoxy-2-phenylquinolin-4-yl)oxy-11-[(2-methylpropan-2-yl)oxycarbonylamino]-2,12-dioxo-3,13-diazatricyclo[11.3.0.04,6]hexadec-7-ene-4-carboxylate

ethyl (1S,4R,6S,11S)-15-(7-methoxy-2-phenylquinolin-4-yl)oxy-11-[(2-methylpropan-2-yl)oxycarbonylamino]-2,12-dioxo-3,13-diazatricyclo[11.3.0.04,6]hexadec-7-ene-4-carboxylate (PubChem CID 67221114) has the molecular formula C38H44N4O8 and a molecular weight of 684.79 g/mol. Its IUPAC name is ethyl (1S,4R,6S,11S)-15-(7-methoxy-2-phenylquinolin-4-yl)oxy-11-[(2-methylpropan-2-yl)oxycarbonylamino]-2,12-dioxo-3,13-diazatricyclo[11.3.0.04,6]hexadec-7-ene-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4R,6S,11S)-15-(7-methoxy-2-phenylquinolin-4-yl)oxy-11-[(2-methylpropan-2-yl)oxycarbonylamino]-2,12-dioxo-3,13-diazatricyclo[11.3.0.04,6]hexadec-7-ene-4-carboxylate
PubChem CID67221114
Molecular FormulaC38H44N4O8
Molecular Weight684.79 g/mol
Exact Mass684.32
IUPAC Nameethyl (1S,4R,6S,11S)-15-(7-methoxy-2-phenylquinolin-4-yl)oxy-11-[(2-methylpropan-2-yl)oxycarbonylamino]-2,12-dioxo-3,13-diazatricyclo[11.3.0.04,6]hexadec-7-ene-4-carboxylate
SMILESCCOC(=O)[C@@]12C[C@H]1C=CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC(Oc3cc(-c4ccccc4)nc4cc(OC)ccc34)C[C@H]1C(=O)N2
InChIInChI=1S/C38H44N4O8/c1-6-48-35(45)38-21-24(38)14-10-11-15-28(40-36(46)50-37(2,3)4)34(44)42-22-26(19-31(42)33(43)41-38)49-32-20-29(23-12-8-7-9-13-23)39-30-18-25(47-5)16-17-27(30)32/h7-10,12-14,16-18,20,24,26,28,31H,6,11,15,19,21-22H2,1-5H3,(H,40,46)(H,41,43)/t24-,26?,28+,31+,38-/m1/s1
InChIKeyNYIZHYVCYHJRMK-OLONLZKFSA-N
XLogP4.94
TPSA145.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.79
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl (1S,4R,6S,11S)-15-(7-methoxy-2-phenylquinolin-4-yl)oxy-11-[(2-methylpropan-2-yl)oxycarbonylamino]-2,12-dioxo-3,13-diazatricyclo[11.3.0.04,6]hexadec-7-ene-4-carboxylate with MolForge

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Related Compounds

methyl (1S,4R,6S,14S)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,11,15-trioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 91149343
(1S,4R,7Z,13S,17R)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
CID 59990399
(1S,4R,7Z,14S,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11388409
ethyl (1S,14S,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-14-piperidin-1-yl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 90898310
tert-butyl N-[(1S,4R,7E,13S,17R)-4-(cyclopropylsulfonylcarbamoyl)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate
CID 59990348
(1S,4R,6S,9Z,14S,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-9-ene-4-carboxylic acid
CID 101351269
tert-butyl N-[(1S,4R,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91115126
CID 90983056
CID 90983056
CID 158841860
CID 158841860
4-[[(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-ethoxycarbonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-7-methoxyquinoline-2-carboxylic acid
CID 131737631
methyl (1S,6R,7Z,14S,18R)-18-(7-methoxy-2-methoxycarbonylquinolin-4-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 59098918
ethyl (1S,4R,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 91587745

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R,6S,11S)-15-(7-methoxy-2-phenylquinolin-4-yl)oxy-11-[(2-methylpropan-2-yl)oxycarbonylamino]-2,12-dioxo-3,13-diazatricyclo[11.3.0.04,6]hexadec-7-ene-4-carboxylate?
The IUPAC name of ethyl (1S,4R,6S,11S)-15-(7-methoxy-2-phenylquinolin-4-yl)oxy-11-[(2-methylpropan-2-yl)oxycarbonylamino]-2,12-dioxo-3,13-diazatricyclo[11.3.0.04,6]hexadec-7-ene-4-carboxylate (CID 67221114) is ethyl (1S,4R,6S,11S)-15-(7-methoxy-2-phenylquinolin-4-yl)oxy-11-[(2-methylpropan-2-yl)oxycarbonylamino]-2,12-dioxo-3,13-diazatricyclo[11.3.0.04,6]hexadec-7-ene-4-carboxylate.
What is the SMILES notation for ethyl (1S,4R,6S,11S)-15-(7-methoxy-2-phenylquinolin-4-yl)oxy-11-[(2-methylpropan-2-yl)oxycarbonylamino]-2,12-dioxo-3,13-diazatricyclo[11.3.0.04,6]hexadec-7-ene-4-carboxylate?
The canonical SMILES for ethyl (1S,4R,6S,11S)-15-(7-methoxy-2-phenylquinolin-4-yl)oxy-11-[(2-methylpropan-2-yl)oxycarbonylamino]-2,12-dioxo-3,13-diazatricyclo[11.3.0.04,6]hexadec-7-ene-4-carboxylate is CCOC(=O)[C@@]12C[C@H]1C=CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC(Oc3cc(-c4ccccc4)nc4cc(OC)ccc34)C[C@H]1C(=O)N2.
What is the InChIKey of ethyl (1S,4R,6S,11S)-15-(7-methoxy-2-phenylquinolin-4-yl)oxy-11-[(2-methylpropan-2-yl)oxycarbonylamino]-2,12-dioxo-3,13-diazatricyclo[11.3.0.04,6]hexadec-7-ene-4-carboxylate?
The InChIKey is NYIZHYVCYHJRMK-OLONLZKFSA-N. The full InChI is InChI=1S/C38H44N4O8/c1-6-48-35(45)38-21-24(38)14-10-11-15-28(40-36(46)50-37(2,3)4)34(44)42-22-26(19-31(42)33(43)41-38)49-32-20-29(23-12-8-7-9-13-23)39-30-18-25(47-5)16-17-27(30)32/h7-10,12-14,16-18,20,24,26,28,31H,6,11,15,19,21-22H2,1-5H3,(H,40,46)(H,41,43)/t24-,26?,28+,31+,38-/m1/s1.
What are the key properties of ethyl (1S,4R,6S,11S)-15-(7-methoxy-2-phenylquinolin-4-yl)oxy-11-[(2-methylpropan-2-yl)oxycarbonylamino]-2,12-dioxo-3,13-diazatricyclo[11.3.0.04,6]hexadec-7-ene-4-carboxylate?
ethyl (1S,4R,6S,11S)-15-(7-methoxy-2-phenylquinolin-4-yl)oxy-11-[(2-methylpropan-2-yl)oxycarbonylamino]-2,12-dioxo-3,13-diazatricyclo[11.3.0.04,6]hexadec-7-ene-4-carboxylate has a molecular weight of 684.79 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4R,6S,11S)-15-(7-methoxy-2-phenylquinolin-4-yl)oxy-11-[(2-methylpropan-2-yl)oxycarbonylamino]-2,12-dioxo-3,13-diazatricyclo[11.3.0.04,6]hexadec-7-ene-4-carboxylate is sourced from PubChem (CID 67221114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).