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

C44H57N7O9S2 — CID 68738207

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

(1S,4R,6S,7E,14S,18R)-N-cyclopropylsulfonyl-14-[(4-hydroxypiperidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 68738207) has the molecular formula C44H57N7O9S2 and a molecular weight of 892.11 g/mol. Its IUPAC name is (1S,4R,6S,7E,14S,18R)-N-cyclopropylsulfonyl-14-[(4-hydroxypiperidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7E,14S,18R)-N-cyclopropylsulfonyl-14-[(4-hydroxypiperidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 68738207
• Molecular Formula: C44H57N7O9S2
• Molecular Weight: 892.11 g/mol
• Exact Mass: 891.37
• IUPAC Name: (1S,4R,6S,7E,14S,18R)-N-cyclopropylsulfonyl-14-[(4-hydroxypiperidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-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/CCCCC[C@H](NC(=O)N5CCC(O)CC5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
• InChI: InChI=1S/C44H57N7O9S2/c1-25(2)34-24-61-40(46-34)33-21-37(31-14-15-36(59-4)26(3)38(31)45-33)60-29-20-35-39(53)48-44(42(55)49-62(57,58)30-12-13-30)22-27(44)10-8-6-5-7-9-11-32(41(54)51(35)23-29)47-43(56)50-18-16-28(52)17-19-50/h8,10,14-15,21,24-25,27-30,32,35,52H,5-7,9,11-13,16-20,22-23H2,1-4H3,(H,47,56)(H,48,53)(H,49,55)/b10-8+/t27-,29-,32+,35+,44-/m1/s1
• InChIKey: IMPPLPORXSYVAB-IPQLGXEYSA-N
• XLogP: 4.69
• TPSA: 209.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.11
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,4R,6S,7E,14S,18R)-N-cyclopropylsulfonyl-14-[(4-hydroxypiperidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 68738207) is (1S,4R,6S,7E,14S,18R)-N-cyclopropylsulfonyl-14-[(4-hydroxypiperidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

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

The canonical SMILES for (1S,4R,6S,7E,14S,18R)-N-cyclopropylsulfonyl-14-[(4-hydroxypiperidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-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/CCCCC[C@H](NC(=O)N5CCC(O)CC5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.

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

The InChIKey is IMPPLPORXSYVAB-IPQLGXEYSA-N. The full InChI is InChI=1S/C44H57N7O9S2/c1-25(2)34-24-61-40(46-34)33-21-37(31-14-15-36(59-4)26(3)38(31)45-33)60-29-20-35-39(53)48-44(42(55)49-62(57,58)30-12-13-30)22-27(44)10-8-6-5-7-9-11-32(41(54)51(35)23-29)47-43(56)50-18-16-28(52)17-19-50/h8,10,14-15,21,24-25,27-30,32,35,52H,5-7,9,11-13,16-20,22-23H2,1-4H3,(H,47,56)(H,48,53)(H,49,55)/b10-8+/t27-,29-,32+,35+,44-/m1/s1.

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

(1S,4R,6S,7E,14S,18R)-N-cyclopropylsulfonyl-14-[(4-hydroxypiperidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 892.11 g/mol, XLogP of 4.69, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7E,14S,18R)-N-cyclopropylsulfonyl-14-[(4-hydroxypiperidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 68738207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).