(1S,4R,6R,7Z,14S,18R)-14-(1,3-benzoxazol-2-ylamino)-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-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C47H54N6O8S2 — CID 58176691

About (1S,4R,6R,7Z,14S,18R)-14-(1,3-benzoxazol-2-ylamino)-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-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6R,7Z,14S,18R)-14-(1,3-benzoxazol-2-ylamino)-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-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 58176691) has the molecular formula C47H54N6O8S2 and a molecular weight of 895.12 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14S,18R)-14-(1,3-benzoxazol-2-ylamino)-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-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6R,7Z,14S,18R)-14-(1,3-benzoxazol-2-ylamino)-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-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 58176691
• Molecular Formula: C47H54N6O8S2
• Molecular Weight: 895.12 g/mol
• Exact Mass: 894.34
• IUPAC Name: (1S,4R,6R,7Z,14S,18R)-14-(1,3-benzoxazol-2-ylamino)-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-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)C6(C)CC6)C[C@@H]5/C=C\CCCCC[C@H](Nc5nc6ccccc6o5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
• InChI: InChI=1S/C47H54N6O8S2/c1-27(2)35-26-62-42(49-35)34-22-40(31-17-18-38(59-5)28(3)41(31)48-34)60-30-21-36-37(54)24-47(44(56)52-63(57,58)46(4)19-20-46)23-29(47)13-9-7-6-8-10-15-33(43(55)53(36)25-30)51-45-50-32-14-11-12-16-39(32)61-45/h9,11-14,16-18,22,26-27,29-30,33,36H,6-8,10,15,19-21,23-25H2,1-5H3,(H,50,51)(H,52,56)/b13-9-/t29-,30+,33-,36-,47+/m0/s1
• InChIKey: SRXSKZVIILZQRI-PGMGDLDOSA-N
• XLogP: 8.25
• TPSA: 182.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.12
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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,14S,18R)-14-(1,3-benzoxazol-2-ylamino)-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-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6R,7Z,14S,18R)-14-(1,3-benzoxazol-2-ylamino)-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-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 58176691) is (1S,4R,6R,7Z,14S,18R)-14-(1,3-benzoxazol-2-ylamino)-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-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6R,7Z,14S,18R)-14-(1,3-benzoxazol-2-ylamino)-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-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6R,7Z,14S,18R)-14-(1,3-benzoxazol-2-ylamino)-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-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)C6(C)CC6)C[C@@H]5/C=C\CCCCC[C@H](Nc5nc6ccccc6o5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.

What is the InChIKey of (1S,4R,6R,7Z,14S,18R)-14-(1,3-benzoxazol-2-ylamino)-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-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is SRXSKZVIILZQRI-PGMGDLDOSA-N. The full InChI is InChI=1S/C47H54N6O8S2/c1-27(2)35-26-62-42(49-35)34-22-40(31-17-18-38(59-5)28(3)41(31)48-34)60-30-21-36-37(54)24-47(44(56)52-63(57,58)46(4)19-20-46)23-29(47)13-9-7-6-8-10-15-33(43(55)53(36)25-30)51-45-50-32-14-11-12-16-39(32)61-45/h9,11-14,16-18,22,26-27,29-30,33,36H,6-8,10,15,19-21,23-25H2,1-5H3,(H,50,51)(H,52,56)/b13-9-/t29-,30+,33-,36-,47+/m0/s1.

What are the key properties of (1S,4R,6R,7Z,14S,18R)-14-(1,3-benzoxazol-2-ylamino)-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-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6R,7Z,14S,18R)-14-(1,3-benzoxazol-2-ylamino)-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-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 895.12 g/mol, XLogP of 8.25, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,7Z,14S,18R)-14-(1,3-benzoxazol-2-ylamino)-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-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 58176691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).