8-chloro-7-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-quinolin-4-one;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-methylpyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate

C80H102Cl2N10O16S2 — CID 159916611

About 8-chloro-7-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-quinolin-4-one;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-methylpyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate

8-chloro-7-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-quinolin-4-one;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-methylpyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate (PubChem CID 159916611) has the molecular formula C80H102Cl2N10O16S2 and a molecular weight of 1594.79 g/mol. Its IUPAC name is 8-chloro-7-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-quinolin-4-one;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-methylpyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: 8-chloro-7-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-quinolin-4-one;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-methylpyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate
• PubChem CID: 159916611
• Molecular Formula: C80H102Cl2N10O16S2
• Molecular Weight: 1594.79 g/mol
• Exact Mass: 1592.63
• IUPAC Name: 8-chloro-7-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-quinolin-4-one;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-methylpyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate
• SMILES: CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(Sc3nncn3C)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@H](C)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)OC.COc1ccc2c(=O)cc(Sc3nncn3C)[nH]c2c1Cl
• InChI: InChI=1S/C39H48ClN5O8S.C28H43NO6.C13H11ClN4O2S/c1-7-22-16-39(22,36(49)50)17-28(46)27-13-24(18-45(27)35(48)26(38(2,3)4)14-32(47)53-23-11-20-10-21(20)12-23)52-30-15-31(54-37-43-41-19-44(37)5)42-34-25(30)8-9-29(51-6)33(34)40;1-7-19-13-28(19,26(33)34-6)14-23(30)22-8-16(2)15-29(22)25(32)21(27(3,4)5)12-24(31)35-20-10-17-9-18(17)11-20;1-18-6-15-17-13(18)21-10-5-8(19)7-3-4-9(20-2)11(14)12(7)16-10/h8-9,15,19-24,26-27H,7,10-14,16-18H2,1-6H3,(H,49,50);16-22H,7-15H2,1-6H3;3-6H,1-2H3,(H,16,19)/t20-,21+,22-,23?,24-,26-,27+,39-;16-,17-,18+,19+,20?,21+,22-,28+;/m10./s1
• InChIKey: NXWBCZXSFJEYGS-JHMDHPBXSA-N
• XLogP: 13.01
• TPSA: 325.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 26
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1594.79
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-quinolin-4-one;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-methylpyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate?

The IUPAC name of 8-chloro-7-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-quinolin-4-one;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-methylpyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate (CID 159916611) is 8-chloro-7-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-quinolin-4-one;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-methylpyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate.

What is the SMILES notation for 8-chloro-7-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-quinolin-4-one;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-methylpyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate?

The canonical SMILES for 8-chloro-7-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-quinolin-4-one;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-methylpyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate is CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(Sc3nncn3C)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@H](C)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)OC.COc1ccc2c(=O)cc(Sc3nncn3C)[nH]c2c1Cl.

What is the InChIKey of 8-chloro-7-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-quinolin-4-one;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-methylpyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate?

The InChIKey is NXWBCZXSFJEYGS-JHMDHPBXSA-N. The full InChI is InChI=1S/C39H48ClN5O8S.C28H43NO6.C13H11ClN4O2S/c1-7-22-16-39(22,36(49)50)17-28(46)27-13-24(18-45(27)35(48)26(38(2,3)4)14-32(47)53-23-11-20-10-21(20)12-23)52-30-15-31(54-37-43-41-19-44(37)5)42-34-25(30)8-9-29(51-6)33(34)40;1-7-19-13-28(19,26(33)34-6)14-23(30)22-8-16(2)15-29(22)25(32)21(27(3,4)5)12-24(31)35-20-10-17-9-18(17)11-20;1-18-6-15-17-13(18)21-10-5-8(19)7-3-4-9(20-2)11(14)12(7)16-10/h8-9,15,19-24,26-27H,7,10-14,16-18H2,1-6H3,(H,49,50);16-22H,7-15H2,1-6H3;3-6H,1-2H3,(H,16,19)/t20-,21+,22-,23?,24-,26-,27+,39-;16-,17-,18+,19+,20?,21+,22-,28+;/m10./s1.

What are the key properties of 8-chloro-7-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-quinolin-4-one;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-methylpyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate?

8-chloro-7-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-quinolin-4-one;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-methylpyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate has a molecular weight of 1594.79 g/mol, XLogP of 13.01, 26 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-7-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-quinolin-4-one;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-methylpyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate is sourced from PubChem (CID 159916611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).