(1S,4R,6S,7Z,14R,18R)-14-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-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

C47H59N5O7S3 — CID 123435478

About (1S,4R,6S,7Z,14R,18R)-14-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-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,6S,7Z,14R,18R)-14-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-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 123435478) has the molecular formula C47H59N5O7S3 and a molecular weight of 902.22 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14R,18R)-14-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-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,6S,7Z,14R,18R)-14-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-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: 123435478
• Molecular Formula: C47H59N5O7S3
• Molecular Weight: 902.22 g/mol
• Exact Mass: 901.36
• IUPAC Name: (1S,4R,6S,7Z,14R,18R)-14-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-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](Cc5nc(C(C)(C)C)cs5)C(=O)N4C3)nc(-c3nc(C(C)C)cs3)cc2c1C
• InChI: InChI=1S/C47H59N5O7S3/c1-27(2)36-25-61-43(49-36)35-21-34-28(3)39(58-7)18-17-33(34)42(48-35)59-31-20-37-38(53)23-47(45(55)51-62(56,57)32-15-16-32)22-30(47)14-12-10-8-9-11-13-29(44(54)52(37)24-31)19-41-50-40(26-60-41)46(4,5)6/h12,14,17-18,21,25-27,29-32,37H,8-11,13,15-16,19-20,22-24H2,1-7H3,(H,51,55)/b14-12-/t29-,30-,31-,37+,47-/m1/s1
• InChIKey: FPUSUQQUALTNHK-PDMAVQLXSA-N
• XLogP: 8.85
• TPSA: 157.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.22
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14R,18R)-14-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-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,6S,7Z,14R,18R)-14-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-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 123435478) is (1S,4R,6S,7Z,14R,18R)-14-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-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,6S,7Z,14R,18R)-14-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-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,6S,7Z,14R,18R)-14-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-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](Cc5nc(C(C)(C)C)cs5)C(=O)N4C3)nc(-c3nc(C(C)C)cs3)cc2c1C.

What is the InChIKey of (1S,4R,6S,7Z,14R,18R)-14-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-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 FPUSUQQUALTNHK-PDMAVQLXSA-N. The full InChI is InChI=1S/C47H59N5O7S3/c1-27(2)36-25-61-43(49-36)35-21-34-28(3)39(58-7)18-17-33(34)42(48-35)59-31-20-37-38(53)23-47(45(55)51-62(56,57)32-15-16-32)22-30(47)14-12-10-8-9-11-13-29(44(54)52(37)24-31)19-41-50-40(26-60-41)46(4,5)6/h12,14,17-18,21,25-27,29-32,37H,8-11,13,15-16,19-20,22-24H2,1-7H3,(H,51,55)/b14-12-/t29-,30-,31-,37+,47-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14R,18R)-14-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-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,6S,7Z,14R,18R)-14-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-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 902.22 g/mol, XLogP of 8.85, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14R,18R)-14-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-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 123435478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).