(1R,4R,6S,7Z,16R,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-phenyl-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C44H51N5O7S2 — CID 51041368

About (1R,4R,6S,7Z,16R,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-phenyl-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1R,4R,6S,7Z,16R,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-phenyl-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 51041368) has the molecular formula C44H51N5O7S2 and a molecular weight of 826.05 g/mol. Its IUPAC name is (1R,4R,6S,7Z,16R,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-phenyl-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1R,4R,6S,7Z,16R,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-phenyl-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 51041368
• Molecular Formula: C44H51N5O7S2
• Molecular Weight: 826.05 g/mol
• Exact Mass: 825.32
• IUPAC Name: (1R,4R,6S,7Z,16R,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-phenyl-3,14-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\CCCCCN(c5ccccc5)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
• InChI: InChI=1S/C44H51N5O7S2/c1-26(2)36-25-57-41(46-36)35-23-38(32-18-19-37(55-4)27(3)39(32)45-35)56-30-21-33-34(22-30)42(51)49(29-14-10-8-11-15-29)20-12-7-5-6-9-13-28-24-44(28,47-40(33)50)43(52)48-58(53,54)31-16-17-31/h8-11,13-15,18-19,23,25-26,28,30-31,33-34H,5-7,12,16-17,20-22,24H2,1-4H3,(H,47,50)(H,48,52)/b13-9-/t28-,30-,33-,34-,44-/m1/s1
• InChIKey: WSISKCLDCWUBTP-PWMRXMSOSA-N
• XLogP: 7.22
• TPSA: 156.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.05
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,4R,6S,7Z,16R,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-phenyl-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1R,4R,6S,7Z,16R,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-phenyl-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 51041368) is (1R,4R,6S,7Z,16R,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-phenyl-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1R,4R,6S,7Z,16R,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-phenyl-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1R,4R,6S,7Z,16R,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-phenyl-3,14-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\CCCCCN(c5ccccc5)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.

What is the InChIKey of (1R,4R,6S,7Z,16R,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-phenyl-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is WSISKCLDCWUBTP-PWMRXMSOSA-N. The full InChI is InChI=1S/C44H51N5O7S2/c1-26(2)36-25-57-41(46-36)35-23-38(32-18-19-37(55-4)27(3)39(32)45-35)56-30-21-33-34(22-30)42(51)49(29-14-10-8-11-15-29)20-12-7-5-6-9-13-28-24-44(28,47-40(33)50)43(52)48-58(53,54)31-16-17-31/h8-11,13-15,18-19,23,25-26,28,30-31,33-34H,5-7,12,16-17,20-22,24H2,1-4H3,(H,47,50)(H,48,52)/b13-9-/t28-,30-,33-,34-,44-/m1/s1.

What are the key properties of (1R,4R,6S,7Z,16R,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-phenyl-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1R,4R,6S,7Z,16R,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-phenyl-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 826.05 g/mol, XLogP of 7.22, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,6S,7Z,16R,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-phenyl-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 51041368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).