(4S,14S)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-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

C36H46ClN7O7S — CID 91043911

About (4S,14S)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-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

(4S,14S)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-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 91043911) has the molecular formula C36H46ClN7O7S and a molecular weight of 756.33 g/mol. Its IUPAC name is (4S,14S)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-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: (4S,14S)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-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: 91043911
• Molecular Formula: C36H46ClN7O7S
• Molecular Weight: 756.33 g/mol
• Exact Mass: 755.29
• IUPAC Name: (4S,14S)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-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
• SMILES: COc1ccc2c(OCC[C@@H]3NC(=O)N(C)CCCCC=C[C@@H]4CC4(C(=O)NS(=O)(=O)C4(C)CC4)NC3=O)cc(-n3ccc(C(C)C)n3)nc2c1Cl
• InChI: InChI=1S/C36H46ClN7O7S/c1-22(2)25-13-18-44(41-25)29-20-28(24-11-12-27(50-5)30(37)31(24)39-29)51-19-14-26-32(45)40-36(33(46)42-52(48,49)35(3)15-16-35)21-23(36)10-8-6-7-9-17-43(4)34(47)38-26/h8,10-13,18,20,22-23,26H,6-7,9,14-17,19,21H2,1-5H3,(H,38,47)(H,40,45)(H,42,46)/t23-,26+,36?/m1/s1
• InChIKey: PVIKDOQAXPULIX-HIQQDDRBSA-N
• XLogP: 4.60
• TPSA: 173.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	756.33
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,14S)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-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 (4S,14S)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-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 91043911) is (4S,14S)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-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 (4S,14S)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-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 (4S,14S)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-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 COc1ccc2c(OCC[C@@H]3NC(=O)N(C)CCCCC=C[C@@H]4CC4(C(=O)NS(=O)(=O)C4(C)CC4)NC3=O)cc(-n3ccc(C(C)C)n3)nc2c1Cl.

What is the InChIKey of (4S,14S)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-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 PVIKDOQAXPULIX-HIQQDDRBSA-N. The full InChI is InChI=1S/C36H46ClN7O7S/c1-22(2)25-13-18-44(41-25)29-20-28(24-11-12-27(50-5)30(37)31(24)39-29)51-19-14-26-32(45)40-36(33(46)42-52(48,49)35(3)15-16-35)21-23(36)10-8-6-7-9-17-43(4)34(47)38-26/h8,10-13,18,20,22-23,26H,6-7,9,14-17,19,21H2,1-5H3,(H,38,47)(H,40,45)(H,42,46)/t23-,26+,36?/m1/s1.

What are the key properties of (4S,14S)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-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?

(4S,14S)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-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 756.33 g/mol, XLogP of 4.60, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,14S)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-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 91043911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).