(1S,4R,6S,7E,14S,18R)-18-[8-chloro-2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxyquinolin-4-yl]oxy-N-cyclopropylsulfonyl-14-[[2-methoxyethyl(methyl)carbamoyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C42H52ClN7O9S2 — CID 68739477

About (1S,4R,6S,7E,14S,18R)-18-[8-chloro-2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxyquinolin-4-yl]oxy-N-cyclopropylsulfonyl-14-[[2-methoxyethyl(methyl)carbamoyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7E,14S,18R)-18-[8-chloro-2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxyquinolin-4-yl]oxy-N-cyclopropylsulfonyl-14-[[2-methoxyethyl(methyl)carbamoyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 68739477) has the molecular formula C42H52ClN7O9S2 and a molecular weight of 898.50 g/mol. Its IUPAC name is (1S,4R,6S,7E,14S,18R)-18-[8-chloro-2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxyquinolin-4-yl]oxy-N-cyclopropylsulfonyl-14-[[2-methoxyethyl(methyl)carbamoyl]amino]-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)-18-[8-chloro-2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxyquinolin-4-yl]oxy-N-cyclopropylsulfonyl-14-[[2-methoxyethyl(methyl)carbamoyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 68739477
• Molecular Formula: C42H52ClN7O9S2
• Molecular Weight: 898.50 g/mol
• Exact Mass: 897.30
• IUPAC Name: (1S,4R,6S,7E,14S,18R)-18-[8-chloro-2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxyquinolin-4-yl]oxy-N-cyclopropylsulfonyl-14-[[2-methoxyethyl(methyl)carbamoyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: COCCN(C)C(=O)N[C@H]1CCCCC/C=C/[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4nc(C5CC5)cs4)nc4c(Cl)c(OC)ccc34)CN2C1=O
• InChI: InChI=1S/C42H52ClN7O9S2/c1-49(17-18-57-2)41(54)46-29-10-8-6-4-5-7-9-25-21-42(25,40(53)48-61(55,56)27-13-14-27)47-37(51)32-19-26(22-50(32)39(29)52)59-34-20-30(38-45-31(23-60-38)24-11-12-24)44-36-28(34)15-16-33(58-3)35(36)43/h7,9,15-16,20,23-27,29,32H,4-6,8,10-14,17-19,21-22H2,1-3H3,(H,46,54)(H,47,51)(H,48,53)/b9-7+/t25-,26-,29+,32+,42-/m1/s1
• InChIKey: SZWQXFOOFCUMIU-YIFMZJDJSA-N
• XLogP: 4.91
• TPSA: 198.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.50
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
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)-18-[8-chloro-2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxyquinolin-4-yl]oxy-N-cyclopropylsulfonyl-14-[[2-methoxyethyl(methyl)carbamoyl]amino]-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)-18-[8-chloro-2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxyquinolin-4-yl]oxy-N-cyclopropylsulfonyl-14-[[2-methoxyethyl(methyl)carbamoyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 68739477) is (1S,4R,6S,7E,14S,18R)-18-[8-chloro-2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxyquinolin-4-yl]oxy-N-cyclopropylsulfonyl-14-[[2-methoxyethyl(methyl)carbamoyl]amino]-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)-18-[8-chloro-2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxyquinolin-4-yl]oxy-N-cyclopropylsulfonyl-14-[[2-methoxyethyl(methyl)carbamoyl]amino]-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)-18-[8-chloro-2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxyquinolin-4-yl]oxy-N-cyclopropylsulfonyl-14-[[2-methoxyethyl(methyl)carbamoyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COCCN(C)C(=O)N[C@H]1CCCCC/C=C/[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4nc(C5CC5)cs4)nc4c(Cl)c(OC)ccc34)CN2C1=O.

What is the InChIKey of (1S,4R,6S,7E,14S,18R)-18-[8-chloro-2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxyquinolin-4-yl]oxy-N-cyclopropylsulfonyl-14-[[2-methoxyethyl(methyl)carbamoyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is SZWQXFOOFCUMIU-YIFMZJDJSA-N. The full InChI is InChI=1S/C42H52ClN7O9S2/c1-49(17-18-57-2)41(54)46-29-10-8-6-4-5-7-9-25-21-42(25,40(53)48-61(55,56)27-13-14-27)47-37(51)32-19-26(22-50(32)39(29)52)59-34-20-30(38-45-31(23-60-38)24-11-12-24)44-36-28(34)15-16-33(58-3)35(36)43/h7,9,15-16,20,23-27,29,32H,4-6,8,10-14,17-19,21-22H2,1-3H3,(H,46,54)(H,47,51)(H,48,53)/b9-7+/t25-,26-,29+,32+,42-/m1/s1.

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

(1S,4R,6S,7E,14S,18R)-18-[8-chloro-2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxyquinolin-4-yl]oxy-N-cyclopropylsulfonyl-14-[[2-methoxyethyl(methyl)carbamoyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 898.50 g/mol, XLogP of 4.91, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7E,14S,18R)-18-[8-chloro-2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxyquinolin-4-yl]oxy-N-cyclopropylsulfonyl-14-[[2-methoxyethyl(methyl)carbamoyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 68739477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).