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

C70H82N10O14S2 — CID 162197790

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

(1R,4S,12Z,14S)-N-cyclopropylsulfonyl-4-[2-(7-methoxy-2-phenylquinolin-4-yl)oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide (PubChem CID 162197790) has the molecular formula C70H82N10O14S2 and a molecular weight of 1351.62 g/mol. Its IUPAC name is (1R,4S,12Z,14S)-N-cyclopropylsulfonyl-4-[2-(7-methoxy-2-phenylquinolin-4-yl)oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide.

Molecular Properties

• Compound Name: (1R,4S,12Z,14S)-N-cyclopropylsulfonyl-4-[2-(7-methoxy-2-phenylquinolin-4-yl)oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide
• PubChem CID: 162197790
• Molecular Formula: C70H82N10O14S2
• Molecular Weight: 1351.62 g/mol
• Exact Mass: 1350.55
• IUPAC Name: (1R,4S,12Z,14S)-N-cyclopropylsulfonyl-4-[2-(7-methoxy-2-phenylquinolin-4-yl)oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide
• SMILES: COc1ccc2c(OCC[C@@H]3NC(=O)N(C)CCCC/C=C\[C@@H]4C[C@@]4(C(=O)NS(=O)(=O)C4CC4)NC3=O)cc(-c3ccccc3)nc2c1.COc1ccc2c(OCC[C@@H]3NC(=O)N(C)CCCC/C=C\[C@@H]4C[C@@]4(C(=O)NS(=O)(=O)C4CC4)NC3=O)cc(-c3ccccc3)nc2c1
• InChI: InChI=1S/2C35H41N5O7S/c2*1-40-18-9-4-3-8-12-24-22-35(24,33(42)39-48(44,45)26-14-15-26)38-32(41)28(37-34(40)43)17-19-47-31-21-29(23-10-6-5-7-11-23)36-30-20-25(46-2)13-16-27(30)31/h2*5-8,10-13,16,20-21,24,26,28H,3-4,9,14-15,17-19,22H2,1-2H3,(H,37,43)(H,38,41)(H,39,42)/b2*12-8-/t2*24-,28+,35-/m11/s1
• InChIKey: ZREIRQSKCLRIED-MGYJRVNQSA-N
• XLogP: 7.83
• TPSA: 312.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1351.62
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,4S,12Z,14S)-N-cyclopropylsulfonyl-4-[2-(7-methoxy-2-phenylquinolin-4-yl)oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide?

The IUPAC name of (1R,4S,12Z,14S)-N-cyclopropylsulfonyl-4-[2-(7-methoxy-2-phenylquinolin-4-yl)oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide (CID 162197790) is (1R,4S,12Z,14S)-N-cyclopropylsulfonyl-4-[2-(7-methoxy-2-phenylquinolin-4-yl)oxyethyl]-7-methyl-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)-N-cyclopropylsulfonyl-4-[2-(7-methoxy-2-phenylquinolin-4-yl)oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide?

The canonical SMILES for (1R,4S,12Z,14S)-N-cyclopropylsulfonyl-4-[2-(7-methoxy-2-phenylquinolin-4-yl)oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide is COc1ccc2c(OCC[C@@H]3NC(=O)N(C)CCCC/C=C\[C@@H]4C[C@@]4(C(=O)NS(=O)(=O)C4CC4)NC3=O)cc(-c3ccccc3)nc2c1.COc1ccc2c(OCC[C@@H]3NC(=O)N(C)CCCC/C=C\[C@@H]4C[C@@]4(C(=O)NS(=O)(=O)C4CC4)NC3=O)cc(-c3ccccc3)nc2c1.

What is the InChIKey of (1R,4S,12Z,14S)-N-cyclopropylsulfonyl-4-[2-(7-methoxy-2-phenylquinolin-4-yl)oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide?

The InChIKey is ZREIRQSKCLRIED-MGYJRVNQSA-N. The full InChI is InChI=1S/2C35H41N5O7S/c2*1-40-18-9-4-3-8-12-24-22-35(24,33(42)39-48(44,45)26-14-15-26)38-32(41)28(37-34(40)43)17-19-47-31-21-29(23-10-6-5-7-11-23)36-30-20-25(46-2)13-16-27(30)31/h2*5-8,10-13,16,20-21,24,26,28H,3-4,9,14-15,17-19,22H2,1-2H3,(H,37,43)(H,38,41)(H,39,42)/b2*12-8-/t2*24-,28+,35-/m11/s1.

What are the key properties of (1R,4S,12Z,14S)-N-cyclopropylsulfonyl-4-[2-(7-methoxy-2-phenylquinolin-4-yl)oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide?

(1R,4S,12Z,14S)-N-cyclopropylsulfonyl-4-[2-(7-methoxy-2-phenylquinolin-4-yl)oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide has a molecular weight of 1351.62 g/mol, XLogP of 7.83, 18 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S,12Z,14S)-N-cyclopropylsulfonyl-4-[2-(7-methoxy-2-phenylquinolin-4-yl)oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide is sourced from PubChem (CID 162197790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).