(1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-(2-phenylethyl)-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C45H53N5O8S2 — CID 45279340

About (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-(2-phenylethyl)-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-(2-phenylethyl)-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 45279340) has the molecular formula C45H53N5O8S2 and a molecular weight of 856.08 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-(2-phenylethyl)-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-(2-phenylethyl)-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 45279340
• Molecular Formula: C45H53N5O8S2
• Molecular Weight: 856.08 g/mol
• Exact Mass: 855.33
• IUPAC Name: (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-(2-phenylethyl)-13-oxa-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)C6CC6)C[C@H]5/C=C\CCCCO[C@H](CCc5ccccc5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
• InChI: InChI=1S/C45H53N5O8S2/c1-27(2)35-26-59-42(47-35)34-23-39(33-18-20-37(56-4)28(3)40(33)46-34)58-31-22-36-41(51)48-45(44(53)49-60(54,55)32-16-17-32)24-30(45)14-10-5-6-11-21-57-38(43(52)50(36)25-31)19-15-29-12-8-7-9-13-29/h7-10,12-14,18,20,23,26-27,30-32,36,38H,5-6,11,15-17,19,21-22,24-25H2,1-4H3,(H,48,51)(H,49,53)/b14-10-/t30-,31-,36+,38-,45-/m1/s1
• InChIKey: NNOROBVCCPLZPW-SQTGQGOQSA-N
• XLogP: 6.39
• TPSA: 166.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.08
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-(2-phenylethyl)-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-(2-phenylethyl)-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 45279340) is (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-(2-phenylethyl)-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-(2-phenylethyl)-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-(2-phenylethyl)-13-oxa-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)C6CC6)C[C@H]5/C=C\CCCCO[C@H](CCc5ccccc5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.

What is the InChIKey of (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-(2-phenylethyl)-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is NNOROBVCCPLZPW-SQTGQGOQSA-N. The full InChI is InChI=1S/C45H53N5O8S2/c1-27(2)35-26-59-42(47-35)34-23-39(33-18-20-37(56-4)28(3)40(33)46-34)58-31-22-36-41(51)48-45(44(53)49-60(54,55)32-16-17-32)24-30(45)14-10-5-6-11-21-57-38(43(52)50(36)25-31)19-15-29-12-8-7-9-13-29/h7-10,12-14,18,20,23,26-27,30-32,36,38H,5-6,11,15-17,19,21-22,24-25H2,1-4H3,(H,48,51)(H,49,53)/b14-10-/t30-,31-,36+,38-,45-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-(2-phenylethyl)-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-(2-phenylethyl)-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 856.08 g/mol, XLogP of 6.39, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-(2-phenylethyl)-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 45279340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).