(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-2-(3-methylpyrazol-1-yl)quinolin-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

C37H46N6O8 — CID 11216214

IUPAC(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-2-(3-methylpyrazol-1-yl)quinolin-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
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)cc(-n3ccc(C)n3)nc2c1
InChIInChI=1S/C37H46N6O8/c1-22-15-16-43(41-22)31-19-30(26-14-13-24(49-5)17-28(26)38-31)50-25-18-29-32(44)40-37(34(46)47)20-23(37)11-9-7-6-8-10-12-27(33(45)42(29)21-25)39-35(48)51-36(2,3)4/h9,11,13-17,19,23,25,27,29H,6-8,10,12,18,20-21H2,1-5H3,(H,39,48)(H,40,44)(H,46,47)/b11-9-/t23-,25-,27+,29+,37-/m1/s1
InChIKeyQPUNNOCALCGZEN-MCQSFFMYSA-N
MW702.81 g/mol
LogP4.46
Rot. Bonds6

About (1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-2-(3-methylpyrazol-1-yl)quinolin-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

(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-2-(3-methylpyrazol-1-yl)quinolin-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 (PubChem CID 11216214) has the molecular formula C37H46N6O8 and a molecular weight of 702.81 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-2-(3-methylpyrazol-1-yl)quinolin-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.

Molecular Properties

Compound Name(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-2-(3-methylpyrazol-1-yl)quinolin-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
PubChem CID11216214
Molecular FormulaC37H46N6O8
Molecular Weight702.81 g/mol
Exact Mass702.34
IUPAC Name(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-2-(3-methylpyrazol-1-yl)quinolin-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
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)cc(-n3ccc(C)n3)nc2c1
InChIInChI=1S/C37H46N6O8/c1-22-15-16-43(41-22)31-19-30(26-14-13-24(49-5)17-28(26)38-31)50-25-18-29-32(44)40-37(34(46)47)20-23(37)11-9-7-6-8-10-12-27(33(45)42(29)21-25)39-35(48)51-36(2,3)4/h9,11,13-17,19,23,25,27,29H,6-8,10,12,18,20-21H2,1-5H3,(H,39,48)(H,40,44)(H,46,47)/b11-9-/t23-,25-,27+,29+,37-/m1/s1
InChIKeyQPUNNOCALCGZEN-MCQSFFMYSA-N
XLogP4.46
TPSA174.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.81
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-2-(3-methylpyrazol-1-yl)quinolin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-2-(3-methylpyrazol-1-yl)quinolin-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?
The IUPAC name of (1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-2-(3-methylpyrazol-1-yl)quinolin-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 11216214) is (1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-2-(3-methylpyrazol-1-yl)quinolin-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.
What is the SMILES notation for (1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-2-(3-methylpyrazol-1-yl)quinolin-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?
The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-2-(3-methylpyrazol-1-yl)quinolin-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 is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)cc(-n3ccc(C)n3)nc2c1.
What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-2-(3-methylpyrazol-1-yl)quinolin-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?
The InChIKey is QPUNNOCALCGZEN-MCQSFFMYSA-N. The full InChI is InChI=1S/C37H46N6O8/c1-22-15-16-43(41-22)31-19-30(26-14-13-24(49-5)17-28(26)38-31)50-25-18-29-32(44)40-37(34(46)47)20-23(37)11-9-7-6-8-10-12-27(33(45)42(29)21-25)39-35(48)51-36(2,3)4/h9,11,13-17,19,23,25,27,29H,6-8,10,12,18,20-21H2,1-5H3,(H,39,48)(H,40,44)(H,46,47)/b11-9-/t23-,25-,27+,29+,37-/m1/s1.
What are the key properties of (1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-2-(3-methylpyrazol-1-yl)quinolin-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?
(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-2-(3-methylpyrazol-1-yl)quinolin-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 has a molecular weight of 702.81 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-2-(3-methylpyrazol-1-yl)quinolin-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 is sourced from PubChem (CID 11216214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).