1,9-bis[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]nonane-1,9-dione

C57H58Cl4N10O2 — CID 10748618

IUPAC1,9-bis[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]nonane-1,9-dione
SMILESO=C(CCCCCCCC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CCN(c2ccnc3cc(Cl)ccc23)CC1)N1CCN(c2ccnc3cc(Cl)ccc23)CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C57H58Cl4N10O2/c58-40-8-12-44-48(36-40)62-20-16-52(44)66-24-25-67(53-17-21-63-49-37-41(59)9-13-45(49)53)29-33-70(32-28-66)56(72)6-4-2-1-3-5-7-57(73)71-34-30-68(54-18-22-64-50-38-42(60)10-14-46(50)54)26-27-69(31-35-71)55-19-23-65-51-39-43(61)11-15-47(51)55/h8-23,36-39H,1-7,24-35H2
InChIKeySCCBAVOQRANXKK-UHFFFAOYSA-N
MW1056.97 g/mol
LogP12.23
Rot. Bonds12

About 1,9-bis[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]nonane-1,9-dione

1,9-bis[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]nonane-1,9-dione (PubChem CID 10748618) has the molecular formula C57H58Cl4N10O2 and a molecular weight of 1056.97 g/mol. Its IUPAC name is 1,9-bis[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]nonane-1,9-dione.

Molecular Properties

Compound Name1,9-bis[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]nonane-1,9-dione
PubChem CID10748618
Molecular FormulaC57H58Cl4N10O2
Molecular Weight1056.97 g/mol
Exact Mass1054.35
IUPAC Name1,9-bis[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]nonane-1,9-dione
SMILESO=C(CCCCCCCC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CCN(c2ccnc3cc(Cl)ccc23)CC1)N1CCN(c2ccnc3cc(Cl)ccc23)CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C57H58Cl4N10O2/c58-40-8-12-44-48(36-40)62-20-16-52(44)66-24-25-67(53-17-21-63-49-37-41(59)9-13-45(49)53)29-33-70(32-28-66)56(72)6-4-2-1-3-5-7-57(73)71-34-30-68(54-18-22-64-50-38-42(60)10-14-46(50)54)26-27-69(31-35-71)55-19-23-65-51-39-43(61)11-15-47(51)55/h8-23,36-39H,1-7,24-35H2
InChIKeySCCBAVOQRANXKK-UHFFFAOYSA-N
XLogP12.23
TPSA105.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001056.97
LogP ≤ 512.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1,9-bis[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]nonane-1,9-dione with MolForge

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Launch Full Analysis

Related Compounds

1-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]hexan-1-one
CID 57389220
5-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid
CID 10816810
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]-2-(dipropylamino)ethanone
CID 134130907
1-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-3-(5-phenylfuran-2-yl)propan-1-one
CID 31399591
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-(7-chloroquinolin-4-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 57389219
N-[2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethyl]pentanamide
CID 42704553
1-[4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]phenyl]ethanone
CID 4885142

Frequently Asked Questions

What is the IUPAC name of 1,9-bis[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]nonane-1,9-dione?
The IUPAC name of 1,9-bis[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]nonane-1,9-dione (CID 10748618) is 1,9-bis[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]nonane-1,9-dione.
What is the SMILES notation for 1,9-bis[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]nonane-1,9-dione?
The canonical SMILES for 1,9-bis[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]nonane-1,9-dione is O=C(CCCCCCCC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CCN(c2ccnc3cc(Cl)ccc23)CC1)N1CCN(c2ccnc3cc(Cl)ccc23)CCN(c2ccnc3cc(Cl)ccc23)CC1.
What is the InChIKey of 1,9-bis[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]nonane-1,9-dione?
The InChIKey is SCCBAVOQRANXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H58Cl4N10O2/c58-40-8-12-44-48(36-40)62-20-16-52(44)66-24-25-67(53-17-21-63-49-37-41(59)9-13-45(49)53)29-33-70(32-28-66)56(72)6-4-2-1-3-5-7-57(73)71-34-30-68(54-18-22-64-50-38-42(60)10-14-46(50)54)26-27-69(31-35-71)55-19-23-65-51-39-43(61)11-15-47(51)55/h8-23,36-39H,1-7,24-35H2.
What are the key properties of 1,9-bis[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]nonane-1,9-dione?
1,9-bis[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]nonane-1,9-dione has a molecular weight of 1056.97 g/mol, XLogP of 12.23, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-bis[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]nonane-1,9-dione is sourced from PubChem (CID 10748618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).