1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-3-piperidin-1-ylpropan-1-one

C32H36Cl2N6O — CID 10438408

IUPAC1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-3-piperidin-1-ylpropan-1-one
SMILESO=C(CCN1CCCCC1)N1CCN(c2ccnc3cc(Cl)ccc23)CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C32H36Cl2N6O/c33-24-4-6-26-28(22-24)35-11-8-30(26)38-16-17-39(31-9-12-36-29-23-25(34)5-7-27(29)31)19-21-40(20-18-38)32(41)10-15-37-13-2-1-3-14-37/h4-9,11-12,22-23H,1-3,10,13-21H2
InChIKeyFZWBQCHFFBIVSI-UHFFFAOYSA-N
MW591.59 g/mol
LogP6.12
Rot. Bonds5

About 1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-3-piperidin-1-ylpropan-1-one

1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-3-piperidin-1-ylpropan-1-one (PubChem CID 10438408) has the molecular formula C32H36Cl2N6O and a molecular weight of 591.59 g/mol. Its IUPAC name is 1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-3-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-3-piperidin-1-ylpropan-1-one
PubChem CID10438408
Molecular FormulaC32H36Cl2N6O
Molecular Weight591.59 g/mol
Exact Mass590.23
IUPAC Name1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-3-piperidin-1-ylpropan-1-one
SMILESO=C(CCN1CCCCC1)N1CCN(c2ccnc3cc(Cl)ccc23)CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C32H36Cl2N6O/c33-24-4-6-26-28(22-24)35-11-8-30(26)38-16-17-39(31-9-12-36-29-23-25(34)5-7-27(29)31)19-21-40(20-18-38)32(41)10-15-37-13-2-1-3-14-37/h4-9,11-12,22-23H,1-3,10,13-21H2
InChIKeyFZWBQCHFFBIVSI-UHFFFAOYSA-N
XLogP6.12
TPSA55.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.59
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-3-piperidin-1-ylpropan-1-one 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
5-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid
CID 10816810
1-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]hexan-1-one
CID 57389220
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
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
N-[2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethyl]pentanamide
CID 42704553
7-chloro-4-[4-(3-piperazin-1-ylpropyl)piperazin-1-yl]quinoline
CID 125340732
ethyl 2-[4-(7-chloroquinolin-4-yl)-1,4-diazepan-1-yl]acetate
CID 133346351
4-(7-chloroquinolin-4-yl)-N-pyridin-4-ylpiperazine-1-carboxamide
CID 21101797

Frequently Asked Questions

What is the IUPAC name of 1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-3-piperidin-1-ylpropan-1-one?
The IUPAC name of 1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-3-piperidin-1-ylpropan-1-one (CID 10438408) is 1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-3-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-3-piperidin-1-ylpropan-1-one?
The canonical SMILES for 1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-3-piperidin-1-ylpropan-1-one is O=C(CCN1CCCCC1)N1CCN(c2ccnc3cc(Cl)ccc23)CCN(c2ccnc3cc(Cl)ccc23)CC1.
What is the InChIKey of 1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-3-piperidin-1-ylpropan-1-one?
The InChIKey is FZWBQCHFFBIVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl2N6O/c33-24-4-6-26-28(22-24)35-11-8-30(26)38-16-17-39(31-9-12-36-29-23-25(34)5-7-27(29)31)19-21-40(20-18-38)32(41)10-15-37-13-2-1-3-14-37/h4-9,11-12,22-23H,1-3,10,13-21H2.
What are the key properties of 1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-3-piperidin-1-ylpropan-1-one?
1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-3-piperidin-1-ylpropan-1-one has a molecular weight of 591.59 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-3-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 10438408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).