(1S,4R,6R,18R)-18-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid

C47H62ClN7O9S — CID 129195124

About (1S,4R,6R,18R)-18-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid

(1S,4R,6R,18R)-18-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid (PubChem CID 129195124) has the molecular formula C47H62ClN7O9S and a molecular weight of 936.57 g/mol. Its IUPAC name is (1S,4R,6R,18R)-18-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6R,18R)-18-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
• PubChem CID: 129195124
• Molecular Formula: C47H62ClN7O9S
• Molecular Weight: 936.57 g/mol
• Exact Mass: 935.40
• IUPAC Name: (1S,4R,6R,18R)-18-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
• SMILES: CC(C)Nc1nc(-c2cc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5CCCCCCCC(NC(=O)OC5C[C@@H]6C(C)[C@@H]6C5)C(=O)N4C3)c3ccc(OCCN4CCOCC4)c(Cl)c3n2)cs1
• InChI: InChI=1S/C47H62ClN7O9S/c1-26(2)49-45-51-36(25-65-45)35-22-39(31-11-12-38(40(48)41(31)50-35)62-18-15-54-13-16-61-17-14-54)63-30-21-37-42(56)53-47(44(58)59)23-28(47)9-7-5-4-6-8-10-34(43(57)55(37)24-30)52-46(60)64-29-19-32-27(3)33(32)20-29/h11-12,22,25-30,32-34,37H,4-10,13-21,23-24H2,1-3H3,(H,49,51)(H,52,60)(H,53,56)(H,58,59)/t27?,28-,29?,30-,32-,33+,34?,37+,47-/m1/s1
• InChIKey: RBDRUGNDBWCOIZ-LROFFIICSA-N
• XLogP: 6.73
• TPSA: 193.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.57
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,18R)-18-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?

The IUPAC name of (1S,4R,6R,18R)-18-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid (CID 129195124) is (1S,4R,6R,18R)-18-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid.

What is the SMILES notation for (1S,4R,6R,18R)-18-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?

The canonical SMILES for (1S,4R,6R,18R)-18-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid is CC(C)Nc1nc(-c2cc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5CCCCCCCC(NC(=O)OC5C[C@@H]6C(C)[C@@H]6C5)C(=O)N4C3)c3ccc(OCCN4CCOCC4)c(Cl)c3n2)cs1.

What is the InChIKey of (1S,4R,6R,18R)-18-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?

The InChIKey is RBDRUGNDBWCOIZ-LROFFIICSA-N. The full InChI is InChI=1S/C47H62ClN7O9S/c1-26(2)49-45-51-36(25-65-45)35-22-39(31-11-12-38(40(48)41(31)50-35)62-18-15-54-13-16-61-17-14-54)63-30-21-37-42(56)53-47(44(58)59)23-28(47)9-7-5-4-6-8-10-34(43(57)55(37)24-30)52-46(60)64-29-19-32-27(3)33(32)20-29/h11-12,22,25-30,32-34,37H,4-10,13-21,23-24H2,1-3H3,(H,49,51)(H,52,60)(H,53,56)(H,58,59)/t27?,28-,29?,30-,32-,33+,34?,37+,47-/m1/s1.

What are the key properties of (1S,4R,6R,18R)-18-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?

(1S,4R,6R,18R)-18-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid has a molecular weight of 936.57 g/mol, XLogP of 6.73, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,18R)-18-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid is sourced from PubChem (CID 129195124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).