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

C42H49N5O8S2 — CID 45279797

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

(1S,4R,6S,7Z,14R,18R)-N-benzylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-methyl-2,15-dioxo-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 45279797) has the molecular formula C42H49N5O8S2 and a molecular weight of 816.02 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14R,18R)-N-benzylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-methyl-2,15-dioxo-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-benzylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-methyl-2,15-dioxo-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 45279797
• Molecular Formula: C42H49N5O8S2
• Molecular Weight: 816.02 g/mol
• Exact Mass: 815.30
• IUPAC Name: (1S,4R,6S,7Z,14R,18R)-N-benzylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-methyl-2,15-dioxo-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)Cc6ccccc6)C[C@H]5/C=C\CCCCO[C@H](C)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
• InChI: InChI=1S/C42H49N5O8S2/c1-25(2)33-23-56-39(44-33)32-20-36(31-16-17-35(53-5)26(3)37(31)43-32)55-30-19-34-38(48)45-42(41(50)46-57(51,52)24-28-13-9-8-10-14-28)21-29(42)15-11-6-7-12-18-54-27(4)40(49)47(34)22-30/h8-11,13-17,20,23,25,27,29-30,34H,6-7,12,18-19,21-22,24H2,1-5H3,(H,45,48)(H,46,50)/b15-11-/t27-,29-,30-,34+,42-/m1/s1
• InChIKey: MRBAUZUIEGNXQO-UERHRERASA-N
• XLogP: 5.81
• TPSA: 166.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.02
LogP ≤ 5	5.81
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-benzylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-methyl-2,15-dioxo-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-benzylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-methyl-2,15-dioxo-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 45279797) is (1S,4R,6S,7Z,14R,18R)-N-benzylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-methyl-2,15-dioxo-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-benzylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-methyl-2,15-dioxo-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-benzylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-methyl-2,15-dioxo-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)Cc6ccccc6)C[C@H]5/C=C\CCCCO[C@H](C)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.

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

The InChIKey is MRBAUZUIEGNXQO-UERHRERASA-N. The full InChI is InChI=1S/C42H49N5O8S2/c1-25(2)33-23-56-39(44-33)32-20-36(31-16-17-35(53-5)26(3)37(31)43-32)55-30-19-34-38(48)45-42(41(50)46-57(51,52)24-28-13-9-8-10-14-28)21-29(42)15-11-6-7-12-18-54-27(4)40(49)47(34)22-30/h8-11,13-17,20,23,25,27,29-30,34H,6-7,12,18-19,21-22,24H2,1-5H3,(H,45,48)(H,46,50)/b15-11-/t27-,29-,30-,34+,42-/m1/s1.

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

(1S,4R,6S,7Z,14R,18R)-N-benzylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-methyl-2,15-dioxo-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 816.02 g/mol, XLogP of 5.81, 9 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-benzylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-methyl-2,15-dioxo-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 45279797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).