(1R,4S,12Z,14S)-4-[2-[2-(1-ethylpyrazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide

C36H47N7O7S — CID 68956640

IUPAC(1R,4S,12Z,14S)-4-[2-[2-(1-ethylpyrazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide
SMILESCCn1cc(-c2cc(OCC[C@@H]3NC(=O)N(C)CCCC/C=C\[C@@H]4C[C@@]4(C(=O)NS(=O)(=O)C4(C)CC4)NC3=O)c3ccc(OC)c(C)c3n2)cn1
InChIInChI=1S/C36H47N7O7S/c1-6-43-22-24(21-37-43)28-19-30(26-12-13-29(49-5)23(2)31(26)38-28)50-18-14-27-32(44)40-36(33(45)41-51(47,48)35(3)15-16-35)20-25(36)11-9-7-8-10-17-42(4)34(46)39-27/h9,11-13,19,21-22,25,27H,6-8,10,14-18,20H2,1-5H3,(H,39,46)(H,40,44)(H,41,45)/b11-9-/t25-,27+,36-/m1/s1
InChIKeyHBWJWIFRRJVQJP-LRZMHCDDSA-N
MW721.88 g/mol
LogP3.83
Rot. Bonds10

About (1R,4S,12Z,14S)-4-[2-[2-(1-ethylpyrazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide

(1R,4S,12Z,14S)-4-[2-[2-(1-ethylpyrazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide (PubChem CID 68956640) has the molecular formula C36H47N7O7S and a molecular weight of 721.88 g/mol. Its IUPAC name is (1R,4S,12Z,14S)-4-[2-[2-(1-ethylpyrazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide.

Molecular Properties

Compound Name(1R,4S,12Z,14S)-4-[2-[2-(1-ethylpyrazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide
PubChem CID68956640
Molecular FormulaC36H47N7O7S
Molecular Weight721.88 g/mol
Exact Mass721.33
IUPAC Name(1R,4S,12Z,14S)-4-[2-[2-(1-ethylpyrazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide
SMILESCCn1cc(-c2cc(OCC[C@@H]3NC(=O)N(C)CCCC/C=C\[C@@H]4C[C@@]4(C(=O)NS(=O)(=O)C4(C)CC4)NC3=O)c3ccc(OC)c(C)c3n2)cn1
InChIInChI=1S/C36H47N7O7S/c1-6-43-22-24(21-37-43)28-19-30(26-12-13-29(49-5)23(2)31(26)38-28)50-18-14-27-32(44)40-36(33(45)41-51(47,48)35(3)15-16-35)20-25(36)11-9-7-8-10-17-42(4)34(46)39-27/h9,11-13,19,21-22,25,27H,6-8,10,14-18,20H2,1-5H3,(H,39,46)(H,40,44)(H,41,45)/b11-9-/t25-,27+,36-/m1/s1
InChIKeyHBWJWIFRRJVQJP-LRZMHCDDSA-N
XLogP3.83
TPSA173.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500721.88
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,4S,12Z,14S)-4-[2-[2-(1-ethylpyrazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,12Z,14S)-4-[2-[2-(1-ethylpyrazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide?
The IUPAC name of (1R,4S,12Z,14S)-4-[2-[2-(1-ethylpyrazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide (CID 68956640) is (1R,4S,12Z,14S)-4-[2-[2-(1-ethylpyrazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide.
What is the SMILES notation for (1R,4S,12Z,14S)-4-[2-[2-(1-ethylpyrazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide?
The canonical SMILES for (1R,4S,12Z,14S)-4-[2-[2-(1-ethylpyrazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide is CCn1cc(-c2cc(OCC[C@@H]3NC(=O)N(C)CCCC/C=C\[C@@H]4C[C@@]4(C(=O)NS(=O)(=O)C4(C)CC4)NC3=O)c3ccc(OC)c(C)c3n2)cn1.
What is the InChIKey of (1R,4S,12Z,14S)-4-[2-[2-(1-ethylpyrazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide?
The InChIKey is HBWJWIFRRJVQJP-LRZMHCDDSA-N. The full InChI is InChI=1S/C36H47N7O7S/c1-6-43-22-24(21-37-43)28-19-30(26-12-13-29(49-5)23(2)31(26)38-28)50-18-14-27-32(44)40-36(33(45)41-51(47,48)35(3)15-16-35)20-25(36)11-9-7-8-10-17-42(4)34(46)39-27/h9,11-13,19,21-22,25,27H,6-8,10,14-18,20H2,1-5H3,(H,39,46)(H,40,44)(H,41,45)/b11-9-/t25-,27+,36-/m1/s1.
What are the key properties of (1R,4S,12Z,14S)-4-[2-[2-(1-ethylpyrazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide?
(1R,4S,12Z,14S)-4-[2-[2-(1-ethylpyrazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide has a molecular weight of 721.88 g/mol, XLogP of 3.83, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,12Z,14S)-4-[2-[2-(1-ethylpyrazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide is sourced from PubChem (CID 68956640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).