ethyl (1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate

C33H42N6O6 — CID 71028410

IUPACethyl (1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate
SMILESCCOC(=O)[C@@]12C[C@H]1/C=C\CCCCN(C)C(=O)N[C@@H](CCOc1cc(-c3cnn(C)c3)nc3c(C)c(OC)ccc13)C(=O)N2
InChIInChI=1S/C33H42N6O6/c1-6-44-31(41)33-18-23(33)11-9-7-8-10-15-38(3)32(42)36-25(30(40)37-33)14-16-45-28-17-26(22-19-34-39(4)20-22)35-29-21(2)27(43-5)13-12-24(28)29/h9,11-13,17,19-20,23,25H,6-8,10,14-16,18H2,1-5H3,(H,36,42)(H,37,40)/b11-9-/t23-,25+,33-/m1/s1
InChIKeyUSHKCTSWIYJVQD-DEPHARHCSA-N
MW618.74 g/mol
LogP3.91
Rot. Bonds8

About ethyl (1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate

ethyl (1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate (PubChem CID 71028410) has the molecular formula C33H42N6O6 and a molecular weight of 618.74 g/mol. Its IUPAC name is ethyl (1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate
PubChem CID71028410
Molecular FormulaC33H42N6O6
Molecular Weight618.74 g/mol
Exact Mass618.32
IUPAC Nameethyl (1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate
SMILESCCOC(=O)[C@@]12C[C@H]1/C=C\CCCCN(C)C(=O)N[C@@H](CCOc1cc(-c3cnn(C)c3)nc3c(C)c(OC)ccc13)C(=O)N2
InChIInChI=1S/C33H42N6O6/c1-6-44-31(41)33-18-23(33)11-9-7-8-10-15-38(3)32(42)36-25(30(40)37-33)14-16-45-28-17-26(22-19-34-39(4)20-22)35-29-21(2)27(43-5)13-12-24(28)29/h9,11-13,17,19-20,23,25H,6-8,10,14-16,18H2,1-5H3,(H,36,42)(H,37,40)/b11-9-/t23-,25+,33-/m1/s1
InChIKeyUSHKCTSWIYJVQD-DEPHARHCSA-N
XLogP3.91
TPSA136.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.74
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl (1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate?
The IUPAC name of ethyl (1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate (CID 71028410) is ethyl (1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate?
The canonical SMILES for ethyl (1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate is CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCN(C)C(=O)N[C@@H](CCOc1cc(-c3cnn(C)c3)nc3c(C)c(OC)ccc13)C(=O)N2.
What is the InChIKey of ethyl (1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate?
The InChIKey is USHKCTSWIYJVQD-DEPHARHCSA-N. The full InChI is InChI=1S/C33H42N6O6/c1-6-44-31(41)33-18-23(33)11-9-7-8-10-15-38(3)32(42)36-25(30(40)37-33)14-16-45-28-17-26(22-19-34-39(4)20-22)35-29-21(2)27(43-5)13-12-24(28)29/h9,11-13,17,19-20,23,25H,6-8,10,14-16,18H2,1-5H3,(H,36,42)(H,37,40)/b11-9-/t23-,25+,33-/m1/s1.
What are the key properties of ethyl (1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate?
ethyl (1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate has a molecular weight of 618.74 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate is sourced from PubChem (CID 71028410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).