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

C43H55N7O8S2 — CID 68738215

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

(1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-[[methyl(propan-2-yl)carbamoyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 68738215) has the molecular formula C43H55N7O8S2 and a molecular weight of 862.09 g/mol. Its IUPAC name is (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-[[methyl(propan-2-yl)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,14S,18R)-N-cyclopropylsulfonyl-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-[[methyl(propan-2-yl)carbamoyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 68738215
• Molecular Formula: C43H55N7O8S2
• Molecular Weight: 862.09 g/mol
• Exact Mass: 861.36
• IUPAC Name: (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-[[methyl(propan-2-yl)carbamoyl]amino]-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]5C=CCCCCC[C@H](NC(=O)N(C)C(C)C)C(=O)N4C3)cc(-c3nc(C4CC4)cs3)nc2c1C
• InChI: InChI=1S/C43H55N7O8S2/c1-24(2)49(4)42(54)46-31-12-10-8-6-7-9-11-27-21-43(27,41(53)48-60(55,56)29-15-16-29)47-38(51)34-19-28(22-50(34)40(31)52)58-36-20-32(39-45-33(23-59-39)26-13-14-26)44-37-25(3)35(57-5)18-17-30(36)37/h9,11,17-18,20,23-24,26-29,31,34H,6-8,10,12-16,19,21-22H2,1-5H3,(H,46,54)(H,47,51)(H,48,53)/t27-,28-,31+,34+,43-/m1/s1
• InChIKey: CSKANWKOULJBKS-MJSBOBNRSA-N
• XLogP: 5.32
• TPSA: 189.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.09
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
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,14S,18R)-N-cyclopropylsulfonyl-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-[[methyl(propan-2-yl)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,14S,18R)-N-cyclopropylsulfonyl-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-[[methyl(propan-2-yl)carbamoyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 68738215) is (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-[[methyl(propan-2-yl)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,14S,18R)-N-cyclopropylsulfonyl-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-[[methyl(propan-2-yl)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,14S,18R)-N-cyclopropylsulfonyl-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-[[methyl(propan-2-yl)carbamoyl]amino]-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]5C=CCCCCC[C@H](NC(=O)N(C)C(C)C)C(=O)N4C3)cc(-c3nc(C4CC4)cs3)nc2c1C.

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

The InChIKey is CSKANWKOULJBKS-MJSBOBNRSA-N. The full InChI is InChI=1S/C43H55N7O8S2/c1-24(2)49(4)42(54)46-31-12-10-8-6-7-9-11-27-21-43(27,41(53)48-60(55,56)29-15-16-29)47-38(51)34-19-28(22-50(34)40(31)52)58-36-20-32(39-45-33(23-59-39)26-13-14-26)44-37-25(3)35(57-5)18-17-30(36)37/h9,11,17-18,20,23-24,26-29,31,34H,6-8,10,12-16,19,21-22H2,1-5H3,(H,46,54)(H,47,51)(H,48,53)/t27-,28-,31+,34+,43-/m1/s1.

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

(1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-[[methyl(propan-2-yl)carbamoyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 862.09 g/mol, XLogP of 5.32, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-[[methyl(propan-2-yl)carbamoyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 68738215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).