1-O-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methyl] 4-O-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate

C31H35ClN4O8 — CID 162665733

IUPAC1-O-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methyl] 4-O-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate
SMILESC[C@H]1[C@H](OC(=O)CCC(=O)OCc2cn(-c3ccnc4cc(Cl)ccc34)nn2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C31H35ClN4O8/c1-17-4-7-23-18(2)28(41-29-31(23)22(17)10-12-30(3,42-29)43-44-31)40-27(38)9-8-26(37)39-16-20-15-36(35-34-20)25-11-13-33-24-14-19(32)5-6-21(24)25/h5-6,11,13-15,17-18,22-23,28-29H,4,7-10,12,16H2,1-3H3/t17-,18-,22+,23+,28-,29-,30-,31-/m1/s1
InChIKeyQVBCIDHRXXZGPE-TVDRNVDCSA-N
MW627.09 g/mol
LogP5.04
Rot. Bonds7

About 1-O-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methyl] 4-O-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate

1-O-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methyl] 4-O-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate (PubChem CID 162665733) has the molecular formula C31H35ClN4O8 and a molecular weight of 627.09 g/mol. Its IUPAC name is 1-O-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methyl] 4-O-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate.

Molecular Properties

Compound Name1-O-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methyl] 4-O-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate
PubChem CID162665733
Molecular FormulaC31H35ClN4O8
Molecular Weight627.09 g/mol
Exact Mass626.21
IUPAC Name1-O-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methyl] 4-O-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate
SMILESC[C@H]1[C@H](OC(=O)CCC(=O)OCc2cn(-c3ccnc4cc(Cl)ccc34)nn2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C31H35ClN4O8/c1-17-4-7-23-18(2)28(41-29-31(23)22(17)10-12-30(3,42-29)43-44-31)40-27(38)9-8-26(37)39-16-20-15-36(35-34-20)25-11-13-33-24-14-19(32)5-6-21(24)25/h5-6,11,13-15,17-18,22-23,28-29H,4,7-10,12,16H2,1-3H3/t17-,18-,22+,23+,28-,29-,30-,31-/m1/s1
InChIKeyQVBCIDHRXXZGPE-TVDRNVDCSA-N
XLogP5.04
TPSA133.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500627.09
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-O-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methyl] 4-O-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methyl] 4-O-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate?
The IUPAC name of 1-O-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methyl] 4-O-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate (CID 162665733) is 1-O-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methyl] 4-O-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate.
What is the SMILES notation for 1-O-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methyl] 4-O-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate?
The canonical SMILES for 1-O-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methyl] 4-O-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate is C[C@H]1[C@H](OC(=O)CCC(=O)OCc2cn(-c3ccnc4cc(Cl)ccc34)nn2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of 1-O-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methyl] 4-O-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate?
The InChIKey is QVBCIDHRXXZGPE-TVDRNVDCSA-N. The full InChI is InChI=1S/C31H35ClN4O8/c1-17-4-7-23-18(2)28(41-29-31(23)22(17)10-12-30(3,42-29)43-44-31)40-27(38)9-8-26(37)39-16-20-15-36(35-34-20)25-11-13-33-24-14-19(32)5-6-21(24)25/h5-6,11,13-15,17-18,22-23,28-29H,4,7-10,12,16H2,1-3H3/t17-,18-,22+,23+,28-,29-,30-,31-/m1/s1.
What are the key properties of 1-O-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methyl] 4-O-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate?
1-O-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methyl] 4-O-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate has a molecular weight of 627.09 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methyl] 4-O-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate is sourced from PubChem (CID 162665733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).