5-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid

C29H29Cl2N5O3 — CID 10816810

IUPAC5-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C29H29Cl2N5O3/c30-20-4-6-22-24(18-20)32-10-8-26(22)34-12-13-35(27-9-11-33-25-19-21(31)5-7-23(25)27)15-17-36(16-14-34)28(37)2-1-3-29(38)39/h4-11,18-19H,1-3,12-17H2,(H,38,39)
InChIKeyXGGDQEWNTPWFSR-UHFFFAOYSA-N
MW566.49 g/mol
LogP5.50
Rot. Bonds6

About 5-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid

5-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid (PubChem CID 10816810) has the molecular formula C29H29Cl2N5O3 and a molecular weight of 566.49 g/mol. Its IUPAC name is 5-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid
PubChem CID10816810
Molecular FormulaC29H29Cl2N5O3
Molecular Weight566.49 g/mol
Exact Mass565.16
IUPAC Name5-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C29H29Cl2N5O3/c30-20-4-6-22-24(18-20)32-10-8-26(22)34-12-13-35(27-9-11-33-25-19-21(31)5-7-23(25)27)15-17-36(16-14-34)28(37)2-1-3-29(38)39/h4-11,18-19H,1-3,12-17H2,(H,38,39)
InChIKeyXGGDQEWNTPWFSR-UHFFFAOYSA-N
XLogP5.50
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.49
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid with MolForge

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Related Compounds

1,9-bis[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]nonane-1,9-dione
CID 10748618
1-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]hexan-1-one
CID 57389220
1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-3-piperidin-1-ylpropan-1-one
CID 10438408
2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-2-oxoacetamide
CID 46227121
1-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-3-(5-phenylfuran-2-yl)propan-1-one
CID 31399591
1-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-2-(dipropylamino)ethanone
CID 134130907
[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 57389219
7-chloro-4-[4-[3-[4-[3-[4-[3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl]piperazin-1-yl]propyl]piperazin-1-yl]propyl]piperazin-1-yl]quinoline
CID 11840452
7-chloro-4-[4-[3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl]piperazin-1-yl]quinoline;sulfuric acid
CID 53353641
4-(7-chloroquinolin-4-yl)-N-pyridin-4-ylpiperazine-1-carboxamide
CID 21101797
4-(4-benzylpiperazin-1-yl)-7-chloroquinoline
CID 9114059
(2-chloroquinolin-4-yl)-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methanone
CID 31399795

Frequently Asked Questions

What is the IUPAC name of 5-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid (CID 10816810) is 5-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid is O=C(O)CCCC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CCN(c2ccnc3cc(Cl)ccc23)CC1.
What is the InChIKey of 5-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid?
The InChIKey is XGGDQEWNTPWFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N5O3/c30-20-4-6-22-24(18-20)32-10-8-26(22)34-12-13-35(27-9-11-33-25-19-21(31)5-7-23(25)27)15-17-36(16-14-34)28(37)2-1-3-29(38)39/h4-11,18-19H,1-3,12-17H2,(H,38,39).
What are the key properties of 5-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid?
5-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid has a molecular weight of 566.49 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 10816810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).