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-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]acetamide

C44H72ClN5O10 — CID 25176789

IUPAC2-[(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-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]acetamide
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[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
InChIInChI=1S/C44H72ClN5O10/c1-12-35-44(8,56)39(53)29(6)50(11)24-25(2)22-43(7,55)40(27(4)37(52)28(5)41(54)59-35)60-42-38(34(49(9)10)20-26(3)58-42)57-19-13-17-47-36(51)23-48-32-16-18-46-33-21-30(45)14-15-31(32)33/h14-16,18,21,25-29,34-35,37-40,42,52-53,55-56H,12-13,17,19-20,22-24H2,1-11H3,(H,46,48)(H,47,51)/t25-,26-,27+,28-,29-,34+,35-,37+,38-,39-,40-,42+,43-,44-/m1/s1
InChIKeyGTWRQRYQSZDVSA-WTNBSUJESA-N
MW866.54 g/mol
LogP3.82
Rot. Bonds12

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-3,4,10,13-tetrahydroxy-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-3,4,10,13-tetrahydroxy-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 25176789) has the molecular formula C44H72ClN5O10 and a molecular weight of 866.54 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-3,4,10,13-tetrahydroxy-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 Name2-[(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-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]acetamide
PubChem CID25176789
Molecular FormulaC44H72ClN5O10
Molecular Weight866.54 g/mol
Exact Mass865.50
IUPAC Name2-[(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-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]acetamide
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[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
InChIInChI=1S/C44H72ClN5O10/c1-12-35-44(8,56)39(53)29(6)50(11)24-25(2)22-43(7,55)40(27(4)37(52)28(5)41(54)59-35)60-42-38(34(49(9)10)20-26(3)58-42)57-19-13-17-47-36(51)23-48-32-16-18-46-33-21-30(45)14-15-31(32)33/h14-16,18,21,25-29,34-35,37-40,42,52-53,55-56H,12-13,17,19-20,22-24H2,1-11H3,(H,46,48)(H,47,51)/t25-,26-,27+,28-,29-,34+,35-,37+,38-,39-,40-,42+,43-,44-/m1/s1
InChIKeyGTWRQRYQSZDVSA-WTNBSUJESA-N
XLogP3.82
TPSA195.41 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.54
LogP ≤ 53.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]acetamide with MolForge

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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-3,4,10,13-tetrahydroxy-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-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]acetamide (CID 25176789) 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-3,4,10,13-tetrahydroxy-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-3,4,10,13-tetrahydroxy-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-3,4,10,13-tetrahydroxy-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](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-3,4,10,13-tetrahydroxy-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 GTWRQRYQSZDVSA-WTNBSUJESA-N. The full InChI is InChI=1S/C44H72ClN5O10/c1-12-35-44(8,56)39(53)29(6)50(11)24-25(2)22-43(7,55)40(27(4)37(52)28(5)41(54)59-35)60-42-38(34(49(9)10)20-26(3)58-42)57-19-13-17-47-36(51)23-48-32-16-18-46-33-21-30(45)14-15-31(32)33/h14-16,18,21,25-29,34-35,37-40,42,52-53,55-56H,12-13,17,19-20,22-24H2,1-11H3,(H,46,48)(H,47,51)/t25-,26-,27+,28-,29-,34+,35-,37+,38-,39-,40-,42+,43-,44-/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-3,4,10,13-tetrahydroxy-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-3,4,10,13-tetrahydroxy-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 866.54 g/mol, XLogP of 3.82, 12 rotatable bonds, 6 hydrogen bond donors, and 14 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-3,4,10,13-tetrahydroxy-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 25176789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).