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

C39H46N6O6 — CID 91527822

IUPACethyl (1R,4S,14S)-4-[2-[2-(1-benzylpyrazol-4-yl)-7-methoxy-8-methylquinolin-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]1C=CCCCCN(C)C(=O)N[C@@H](CCOc1cc(-c3cnn(Cc4ccccc4)c3)nc3c(C)c(OC)ccc13)C(=O)N2
InChIInChI=1S/C39H46N6O6/c1-5-50-37(47)39-22-29(39)15-11-6-7-12-19-44(3)38(48)42-31(36(46)43-39)18-20-51-34-21-32(41-35-26(2)33(49-4)17-16-30(34)35)28-23-40-45(25-28)24-27-13-9-8-10-14-27/h8-11,13-17,21,23,25,29,31H,5-7,12,18-20,22,24H2,1-4H3,(H,42,48)(H,43,46)/t29-,31+,39-/m1/s1
InChIKeySICHUZUYSKYAMY-JWWDCXKFSA-N
MW694.83 g/mol
LogP5.42
Rot. Bonds10

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

ethyl (1R,4S,14S)-4-[2-[2-(1-benzylpyrazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate (PubChem CID 91527822) has the molecular formula C39H46N6O6 and a molecular weight of 694.83 g/mol. Its IUPAC name is ethyl (1R,4S,14S)-4-[2-[2-(1-benzylpyrazol-4-yl)-7-methoxy-8-methylquinolin-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,14S)-4-[2-[2-(1-benzylpyrazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate
PubChem CID91527822
Molecular FormulaC39H46N6O6
Molecular Weight694.83 g/mol
Exact Mass694.35
IUPAC Nameethyl (1R,4S,14S)-4-[2-[2-(1-benzylpyrazol-4-yl)-7-methoxy-8-methylquinolin-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]1C=CCCCCN(C)C(=O)N[C@@H](CCOc1cc(-c3cnn(Cc4ccccc4)c3)nc3c(C)c(OC)ccc13)C(=O)N2
InChIInChI=1S/C39H46N6O6/c1-5-50-37(47)39-22-29(39)15-11-6-7-12-19-44(3)38(48)42-31(36(46)43-39)18-20-51-34-21-32(41-35-26(2)33(49-4)17-16-30(34)35)28-23-40-45(25-28)24-27-13-9-8-10-14-27/h8-11,13-17,21,23,25,29,31H,5-7,12,18-20,22,24H2,1-4H3,(H,42,48)(H,43,46)/t29-,31+,39-/m1/s1
InChIKeySICHUZUYSKYAMY-JWWDCXKFSA-N
XLogP5.42
TPSA136.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.83
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl (1R,4S,14S)-4-[2-[2-(1-benzylpyrazol-4-yl)-7-methoxy-8-methylquinolin-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,14S)-4-[2-[2-(1-benzylpyrazol-4-yl)-7-methoxy-8-methylquinolin-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,14S)-4-[2-[2-(1-benzylpyrazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate (CID 91527822) is ethyl (1R,4S,14S)-4-[2-[2-(1-benzylpyrazol-4-yl)-7-methoxy-8-methylquinolin-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,14S)-4-[2-[2-(1-benzylpyrazol-4-yl)-7-methoxy-8-methylquinolin-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,14S)-4-[2-[2-(1-benzylpyrazol-4-yl)-7-methoxy-8-methylquinolin-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]1C=CCCCCN(C)C(=O)N[C@@H](CCOc1cc(-c3cnn(Cc4ccccc4)c3)nc3c(C)c(OC)ccc13)C(=O)N2.
What is the InChIKey of ethyl (1R,4S,14S)-4-[2-[2-(1-benzylpyrazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate?
The InChIKey is SICHUZUYSKYAMY-JWWDCXKFSA-N. The full InChI is InChI=1S/C39H46N6O6/c1-5-50-37(47)39-22-29(39)15-11-6-7-12-19-44(3)38(48)42-31(36(46)43-39)18-20-51-34-21-32(41-35-26(2)33(49-4)17-16-30(34)35)28-23-40-45(25-28)24-27-13-9-8-10-14-27/h8-11,13-17,21,23,25,29,31H,5-7,12,18-20,22,24H2,1-4H3,(H,42,48)(H,43,46)/t29-,31+,39-/m1/s1.
What are the key properties of ethyl (1R,4S,14S)-4-[2-[2-(1-benzylpyrazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate?
ethyl (1R,4S,14S)-4-[2-[2-(1-benzylpyrazol-4-yl)-7-methoxy-8-methylquinolin-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 694.83 g/mol, XLogP of 5.42, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4S,14S)-4-[2-[2-(1-benzylpyrazol-4-yl)-7-methoxy-8-methylquinolin-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 91527822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).