(1S,4R,6R,7Z,14R,18R)-14-benzyl-N-cyclopropylsulfonyl-18-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C46H54N4O7S2 — CID 58176931

About (1S,4R,6R,7Z,14R,18R)-14-benzyl-N-cyclopropylsulfonyl-18-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6R,7Z,14R,18R)-14-benzyl-N-cyclopropylsulfonyl-18-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 58176931) has the molecular formula C46H54N4O7S2 and a molecular weight of 839.09 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14R,18R)-14-benzyl-N-cyclopropylsulfonyl-18-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6R,7Z,14R,18R)-14-benzyl-N-cyclopropylsulfonyl-18-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 58176931
• Molecular Formula: C46H54N4O7S2
• Molecular Weight: 839.09 g/mol
• Exact Mass: 838.34
• IUPAC Name: (1S,4R,6R,7Z,14R,18R)-14-benzyl-N-cyclopropylsulfonyl-18-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@@H]5/C=C\CCCCC[C@H](Cc5ccccc5)C(=O)N4C3)nc(-c3nc(C(C)C)cs3)cc2c1C
• InChI: InChI=1S/C46H54N4O7S2/c1-28(2)38-27-58-43(48-38)37-23-36-29(3)41(56-4)20-19-35(36)42(47-37)57-33-22-39-40(51)25-46(45(53)49-59(54,55)34-17-18-34)24-32(46)16-12-7-5-6-11-15-31(44(52)50(39)26-33)21-30-13-9-8-10-14-30/h8-10,12-14,16,19-20,23,27-28,31-34,39H,5-7,11,15,17-18,21-22,24-26H2,1-4H3,(H,49,53)/b16-12-/t31-,32+,33-,39+,46-/m1/s1
• InChIKey: XCINWAUWJWEHAE-PFQDIOSUSA-N
• XLogP: 8.10
• TPSA: 144.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.09
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	1
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 (1S,4R,6R,7Z,14R,18R)-14-benzyl-N-cyclopropylsulfonyl-18-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6R,7Z,14R,18R)-14-benzyl-N-cyclopropylsulfonyl-18-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 58176931) is (1S,4R,6R,7Z,14R,18R)-14-benzyl-N-cyclopropylsulfonyl-18-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6R,7Z,14R,18R)-14-benzyl-N-cyclopropylsulfonyl-18-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6R,7Z,14R,18R)-14-benzyl-N-cyclopropylsulfonyl-18-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@@H]5/C=C\CCCCC[C@H](Cc5ccccc5)C(=O)N4C3)nc(-c3nc(C(C)C)cs3)cc2c1C.

What is the InChIKey of (1S,4R,6R,7Z,14R,18R)-14-benzyl-N-cyclopropylsulfonyl-18-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is XCINWAUWJWEHAE-PFQDIOSUSA-N. The full InChI is InChI=1S/C46H54N4O7S2/c1-28(2)38-27-58-43(48-38)37-23-36-29(3)41(56-4)20-19-35(36)42(47-37)57-33-22-39-40(51)25-46(45(53)49-59(54,55)34-17-18-34)24-32(46)16-12-7-5-6-11-15-31(44(52)50(39)26-33)21-30-13-9-8-10-14-30/h8-10,12-14,16,19-20,23,27-28,31-34,39H,5-7,11,15,17-18,21-22,24-26H2,1-4H3,(H,49,53)/b16-12-/t31-,32+,33-,39+,46-/m1/s1.

What are the key properties of (1S,4R,6R,7Z,14R,18R)-14-benzyl-N-cyclopropylsulfonyl-18-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6R,7Z,14R,18R)-14-benzyl-N-cyclopropylsulfonyl-18-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 839.09 g/mol, XLogP of 8.10, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,7Z,14R,18R)-14-benzyl-N-cyclopropylsulfonyl-18-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 58176931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).