(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(2-propan-2-yl-1,2,4-triazole-3-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C45H57N9O8S2 — CID 122490451

About (1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(2-propan-2-yl-1,2,4-triazole-3-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(2-propan-2-yl-1,2,4-triazole-3-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 122490451) has the molecular formula C45H57N9O8S2 and a molecular weight of 916.14 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(2-propan-2-yl-1,2,4-triazole-3-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(2-propan-2-yl-1,2,4-triazole-3-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 122490451
• Molecular Formula: C45H57N9O8S2
• Molecular Weight: 916.14 g/mol
• Exact Mass: 915.38
• IUPAC Name: (1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(2-propan-2-yl-1,2,4-triazole-3-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)c5ncnn5C(C)C)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
• InChI: InChI=1S/C45H57N9O8S2/c1-25(2)33-23-63-41(50-33)32-20-36(30-15-16-35(61-7)27(5)37(30)48-32)62-29-19-34-39(55)51-45(43(58)52-64(59,60)44(6)17-18-44)21-28(45)13-11-9-8-10-12-14-31(42(57)53(34)22-29)49-40(56)38-46-24-47-54(38)26(3)4/h11,13,15-16,20,23-26,28-29,31,34H,8-10,12,14,17-19,21-22H2,1-7H3,(H,49,56)(H,51,55)(H,52,58)/b13-11-/t28-,29-,31+,34+,45-/m1/s1
• InChIKey: FCUASRUBNKRPKY-ISJOOSCCSA-N
• XLogP: 5.51
• TPSA: 216.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.14
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(2-propan-2-yl-1,2,4-triazole-3-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(2-propan-2-yl-1,2,4-triazole-3-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 122490451) is (1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(2-propan-2-yl-1,2,4-triazole-3-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(2-propan-2-yl-1,2,4-triazole-3-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(2-propan-2-yl-1,2,4-triazole-3-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)c5ncnn5C(C)C)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.

What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(2-propan-2-yl-1,2,4-triazole-3-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is FCUASRUBNKRPKY-ISJOOSCCSA-N. The full InChI is InChI=1S/C45H57N9O8S2/c1-25(2)33-23-63-41(50-33)32-20-36(30-15-16-35(61-7)27(5)37(30)48-32)62-29-19-34-39(55)51-45(43(58)52-64(59,60)44(6)17-18-44)21-28(45)13-11-9-8-10-12-14-31(42(57)53(34)22-29)49-40(56)38-46-24-47-54(38)26(3)4/h11,13,15-16,20,23-26,28-29,31,34H,8-10,12,14,17-19,21-22H2,1-7H3,(H,49,56)(H,51,55)(H,52,58)/b13-11-/t28-,29-,31+,34+,45-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(2-propan-2-yl-1,2,4-triazole-3-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(2-propan-2-yl-1,2,4-triazole-3-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 916.14 g/mol, XLogP of 5.51, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(2-propan-2-yl-1,2,4-triazole-3-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 122490451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).