2-[(7-chloroquinolin-4-yl)amino]-N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]acetamide

C52H86ClN5O13 — CID 25176788

About 2-[(7-chloroquinolin-4-yl)amino]-N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]acetamide

2-[(7-chloroquinolin-4-yl)amino]-N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]acetamide (PubChem CID 25176788) has the molecular formula C52H86ClN5O13 and a molecular weight of 1024.73 g/mol. Its IUPAC name is 2-[(7-chloroquinolin-4-yl)amino]-N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]acetamide.

Molecular Properties

• Compound Name: 2-[(7-chloroquinolin-4-yl)amino]-N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]acetamide
• PubChem CID: 25176788
• Molecular Formula: C52H86ClN5O13
• Molecular Weight: 1024.73 g/mol
• Exact Mass: 1023.59
• IUPAC Name: 2-[(7-chloroquinolin-4-yl)amino]-N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]acetamide
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OCCCNC(=O)CNc2ccnc3cc(Cl)ccc23)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C52H86ClN5O13/c1-15-40-52(10,64)45(60)33(6)58(13)28-29(2)25-50(8,63)47(31(4)43(32(5)48(62)69-40)70-42-26-51(9,65-14)46(61)34(7)68-42)71-49-44(39(57(11)12)23-30(3)67-49)66-22-16-20-55-41(59)27-56-37-19-21-54-38-24-35(53)17-18-36(37)38/h17-19,21,24,29-34,39-40,42-47,49,60-61,63-64H,15-16,20,22-23,25-28H2,1-14H3,(H,54,56)(H,55,59)/t29-,30-,31+,32-,33-,34+,39+,40-,42+,43+,44-,45-,46+,47-,49+,50-,51-,52-/m1/s1
• InChIKey: IJSRPOFABGLFJU-NUYHXBEYSA-N
• XLogP: 4.74
• TPSA: 223.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.73
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloroquinolin-4-yl)amino]-N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]acetamide?

The IUPAC name of 2-[(7-chloroquinolin-4-yl)amino]-N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]acetamide (CID 25176788) is 2-[(7-chloroquinolin-4-yl)amino]-N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]acetamide.

What is the SMILES notation for 2-[(7-chloroquinolin-4-yl)amino]-N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]acetamide?

The canonical SMILES for 2-[(7-chloroquinolin-4-yl)amino]-N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]acetamide is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OCCCNC(=O)CNc2ccnc3cc(Cl)ccc23)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of 2-[(7-chloroquinolin-4-yl)amino]-N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]acetamide?

The InChIKey is IJSRPOFABGLFJU-NUYHXBEYSA-N. The full InChI is InChI=1S/C52H86ClN5O13/c1-15-40-52(10,64)45(60)33(6)58(13)28-29(2)25-50(8,63)47(31(4)43(32(5)48(62)69-40)70-42-26-51(9,65-14)46(61)34(7)68-42)71-49-44(39(57(11)12)23-30(3)67-49)66-22-16-20-55-41(59)27-56-37-19-21-54-38-24-35(53)17-18-36(37)38/h17-19,21,24,29-34,39-40,42-47,49,60-61,63-64H,15-16,20,22-23,25-28H2,1-14H3,(H,54,56)(H,55,59)/t29-,30-,31+,32-,33-,34+,39+,40-,42+,43+,44-,45-,46+,47-,49+,50-,51-,52-/m1/s1.

What are the key properties of 2-[(7-chloroquinolin-4-yl)amino]-N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]acetamide?

2-[(7-chloroquinolin-4-yl)amino]-N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]acetamide has a molecular weight of 1024.73 g/mol, XLogP of 4.74, 15 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-chloroquinolin-4-yl)amino]-N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]acetamide is sourced from PubChem (CID 25176788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).