(1R,4S,12Z,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-carboxylic acid

C37H42N6O6 — CID 68956801

IUPAC(1R,4S,12Z,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-carboxylic acid
SMILESCOc1ccc2c(OCC[C@@H]3NC(=O)N(C)CCCC/C=C\[C@@H]4C[C@@]4(C(=O)O)NC3=O)cc(-c3cnn(Cc4ccccc4)c3)nc2c1C
InChIInChI=1S/C37H42N6O6/c1-24-31(48-3)15-14-28-32(19-30(39-33(24)28)26-21-38-43(23-26)22-25-11-7-6-8-12-25)49-18-16-29-34(44)41-37(35(45)46)20-27(37)13-9-4-5-10-17-42(2)36(47)40-29/h6-9,11-15,19,21,23,27,29H,4-5,10,16-18,20,22H2,1-3H3,(H,40,47)(H,41,44)(H,45,46)/b13-9-/t27-,29+,37-/m1/s1
InChIKeyWFOJUAGDFQNJBV-BUEHFXGXSA-N
MW666.78 g/mol
LogP4.94
Rot. Bonds9

About (1R,4S,12Z,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-carboxylic acid

(1R,4S,12Z,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-carboxylic acid (PubChem CID 68956801) has the molecular formula C37H42N6O6 and a molecular weight of 666.78 g/mol. Its IUPAC name is (1R,4S,12Z,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-carboxylic acid.

Molecular Properties

Compound Name(1R,4S,12Z,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-carboxylic acid
PubChem CID68956801
Molecular FormulaC37H42N6O6
Molecular Weight666.78 g/mol
Exact Mass666.32
IUPAC Name(1R,4S,12Z,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-carboxylic acid
SMILESCOc1ccc2c(OCC[C@@H]3NC(=O)N(C)CCCC/C=C\[C@@H]4C[C@@]4(C(=O)O)NC3=O)cc(-c3cnn(Cc4ccccc4)c3)nc2c1C
InChIInChI=1S/C37H42N6O6/c1-24-31(48-3)15-14-28-32(19-30(39-33(24)28)26-21-38-43(23-26)22-25-11-7-6-8-12-25)49-18-16-29-34(44)41-37(35(45)46)20-27(37)13-9-4-5-10-17-42(2)36(47)40-29/h6-9,11-15,19,21,23,27,29H,4-5,10,16-18,20,22H2,1-3H3,(H,40,47)(H,41,44)(H,45,46)/b13-9-/t27-,29+,37-/m1/s1
InChIKeyWFOJUAGDFQNJBV-BUEHFXGXSA-N
XLogP4.94
TPSA147.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.78
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,4S,12Z,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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,12Z,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-carboxylic acid?
The IUPAC name of (1R,4S,12Z,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-carboxylic acid (CID 68956801) is (1R,4S,12Z,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-carboxylic acid.
What is the SMILES notation for (1R,4S,12Z,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-carboxylic acid?
The canonical SMILES for (1R,4S,12Z,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-carboxylic acid is COc1ccc2c(OCC[C@@H]3NC(=O)N(C)CCCC/C=C\[C@@H]4C[C@@]4(C(=O)O)NC3=O)cc(-c3cnn(Cc4ccccc4)c3)nc2c1C.
What is the InChIKey of (1R,4S,12Z,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-carboxylic acid?
The InChIKey is WFOJUAGDFQNJBV-BUEHFXGXSA-N. The full InChI is InChI=1S/C37H42N6O6/c1-24-31(48-3)15-14-28-32(19-30(39-33(24)28)26-21-38-43(23-26)22-25-11-7-6-8-12-25)49-18-16-29-34(44)41-37(35(45)46)20-27(37)13-9-4-5-10-17-42(2)36(47)40-29/h6-9,11-15,19,21,23,27,29H,4-5,10,16-18,20,22H2,1-3H3,(H,40,47)(H,41,44)(H,45,46)/b13-9-/t27-,29+,37-/m1/s1.
What are the key properties of (1R,4S,12Z,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-carboxylic acid?
(1R,4S,12Z,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-carboxylic acid has a molecular weight of 666.78 g/mol, XLogP of 4.94, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,12Z,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-carboxylic acid is sourced from PubChem (CID 68956801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).