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

C37H49N7O7S — CID 68961940

IUPAC(1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-(1-propylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide
SMILESCCCn1cc(-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/C37H49N7O7S/c1-6-17-44-23-25(22-38-44)29-20-31(27-12-13-30(50-5)24(2)32(27)39-29)51-19-14-28-33(45)41-37(34(46)42-52(48,49)36(3)15-16-36)21-26(37)11-9-7-8-10-18-43(4)35(47)40-28/h9,11-13,20,22-23,26,28H,6-8,10,14-19,21H2,1-5H3,(H,40,47)(H,41,45)(H,42,46)/b11-9-/t26-,28+,37-/m1/s1
InChIKeyZSEYKIOUESAKRL-QYXJAKPVSA-N
MW735.91 g/mol
LogP4.22
Rot. Bonds11

About (1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-(1-propylpyrazol-4-yl)quinolin-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-[7-methoxy-8-methyl-2-(1-propylpyrazol-4-yl)quinolin-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 68961940) has the molecular formula C37H49N7O7S and a molecular weight of 735.91 g/mol. Its IUPAC name is (1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-(1-propylpyrazol-4-yl)quinolin-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-[7-methoxy-8-methyl-2-(1-propylpyrazol-4-yl)quinolin-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 CID68961940
Molecular FormulaC37H49N7O7S
Molecular Weight735.91 g/mol
Exact Mass735.34
IUPAC Name(1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-(1-propylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide
SMILESCCCn1cc(-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/C37H49N7O7S/c1-6-17-44-23-25(22-38-44)29-20-31(27-12-13-30(50-5)24(2)32(27)39-29)51-19-14-28-33(45)41-37(34(46)42-52(48,49)36(3)15-16-36)21-26(37)11-9-7-8-10-18-43(4)35(47)40-28/h9,11-13,20,22-23,26,28H,6-8,10,14-19,21H2,1-5H3,(H,40,47)(H,41,45)(H,42,46)/b11-9-/t26-,28+,37-/m1/s1
InChIKeyZSEYKIOUESAKRL-QYXJAKPVSA-N
XLogP4.22
TPSA173.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500735.91
LogP ≤ 54.22
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-[7-methoxy-8-methyl-2-(1-propylpyrazol-4-yl)quinolin-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-[7-methoxy-8-methyl-2-(1-propylpyrazol-4-yl)quinolin-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-[7-methoxy-8-methyl-2-(1-propylpyrazol-4-yl)quinolin-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 68961940) is (1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-(1-propylpyrazol-4-yl)quinolin-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-[7-methoxy-8-methyl-2-(1-propylpyrazol-4-yl)quinolin-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-[7-methoxy-8-methyl-2-(1-propylpyrazol-4-yl)quinolin-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 CCCn1cc(-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-[7-methoxy-8-methyl-2-(1-propylpyrazol-4-yl)quinolin-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 ZSEYKIOUESAKRL-QYXJAKPVSA-N. The full InChI is InChI=1S/C37H49N7O7S/c1-6-17-44-23-25(22-38-44)29-20-31(27-12-13-30(50-5)24(2)32(27)39-29)51-19-14-28-33(45)41-37(34(46)42-52(48,49)36(3)15-16-36)21-26(37)11-9-7-8-10-18-43(4)35(47)40-28/h9,11-13,20,22-23,26,28H,6-8,10,14-19,21H2,1-5H3,(H,40,47)(H,41,45)(H,42,46)/b11-9-/t26-,28+,37-/m1/s1.
What are the key properties of (1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-(1-propylpyrazol-4-yl)quinolin-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-[7-methoxy-8-methyl-2-(1-propylpyrazol-4-yl)quinolin-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 735.91 g/mol, XLogP of 4.22, 11 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-[7-methoxy-8-methyl-2-(1-propylpyrazol-4-yl)quinolin-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 68961940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).