3-[[1,3-bis[(2-chloroquinolin-3-yl)methyl]triazinan-5-yl]methyl]-2-chloroquinoline

C33H27Cl3N6 — CID 87655351

IUPAC3-[[1,3-bis[(2-chloroquinolin-3-yl)methyl]triazinan-5-yl]methyl]-2-chloroquinoline
SMILESClc1nc2ccccc2cc1CC1CN(Cc2cc3ccccc3nc2Cl)NN(Cc2cc3ccccc3nc2Cl)C1
InChIInChI=1S/C33H27Cl3N6/c34-31-25(14-22-7-1-4-10-28(22)37-31)13-21-17-41(19-26-15-23-8-2-5-11-29(23)38-32(26)35)40-42(18-21)20-27-16-24-9-3-6-12-30(24)39-33(27)36/h1-12,14-16,21,40H,13,17-20H2
InChIKeyOLFDVTQYYBWJCC-UHFFFAOYSA-N
MW613.98 g/mol
LogP7.89
Rot. Bonds6

About 3-[[1,3-bis[(2-chloroquinolin-3-yl)methyl]triazinan-5-yl]methyl]-2-chloroquinoline

3-[[1,3-bis[(2-chloroquinolin-3-yl)methyl]triazinan-5-yl]methyl]-2-chloroquinoline (PubChem CID 87655351) has the molecular formula C33H27Cl3N6 and a molecular weight of 613.98 g/mol. Its IUPAC name is 3-[[1,3-bis[(2-chloroquinolin-3-yl)methyl]triazinan-5-yl]methyl]-2-chloroquinoline.

Molecular Properties

Compound Name3-[[1,3-bis[(2-chloroquinolin-3-yl)methyl]triazinan-5-yl]methyl]-2-chloroquinoline
PubChem CID87655351
Molecular FormulaC33H27Cl3N6
Molecular Weight613.98 g/mol
Exact Mass612.14
IUPAC Name3-[[1,3-bis[(2-chloroquinolin-3-yl)methyl]triazinan-5-yl]methyl]-2-chloroquinoline
SMILESClc1nc2ccccc2cc1CC1CN(Cc2cc3ccccc3nc2Cl)NN(Cc2cc3ccccc3nc2Cl)C1
InChIInChI=1S/C33H27Cl3N6/c34-31-25(14-22-7-1-4-10-28(22)37-31)13-21-17-41(19-26-15-23-8-2-5-11-29(23)38-32(26)35)40-42(18-21)20-27-16-24-9-3-6-12-30(24)39-33(27)36/h1-12,14-16,21,40H,13,17-20H2
InChIKeyOLFDVTQYYBWJCC-UHFFFAOYSA-N
XLogP7.89
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.98
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-[[1,3-bis[(2-chloroquinolin-3-yl)methyl]triazinan-5-yl]methyl]-2-chloroquinoline with MolForge

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Related Compounds

2-chloro-3-(pyrrolidin-3-ylmethyl)quinoline
CID 116985205
2-chloro-3-[(3,5-dimethylpiperazin-1-yl)methyl]quinoline
CID 63874080
[1-[(2-chloroquinolin-3-yl)methyl]pyrrolidin-3-yl]methanamine
CID 62062000
2-chloro-3-(piperidin-1-ylmethyl)quinoline
CID 60669623
2-chloro-3-[(4-propylpiperidin-1-yl)methyl]quinoline
CID 63479216
1-[(2-chloroquinolin-3-yl)methyl]-4-propylpyrrolidin-2-one
CID 104511613
1-[(2-chloroquinolin-3-yl)methyl]piperidine-2,6-dione
CID 60921459
2-chloro-3-(3-piperazin-1-ylpropyl)quinoline
CID 170868283
2-(2-chloroquinolin-3-yl)ethanol
CID 116985217
(2-chloroquinolin-3-yl)methanamine
CID 71748539
2-chloro-3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]quinoline
CID 63611068
4-[(2-chloroquinolin-3-yl)methyl]-2-methyl-1,4-oxazepane
CID 62988336

Frequently Asked Questions

What is the IUPAC name of 3-[[1,3-bis[(2-chloroquinolin-3-yl)methyl]triazinan-5-yl]methyl]-2-chloroquinoline?
The IUPAC name of 3-[[1,3-bis[(2-chloroquinolin-3-yl)methyl]triazinan-5-yl]methyl]-2-chloroquinoline (CID 87655351) is 3-[[1,3-bis[(2-chloroquinolin-3-yl)methyl]triazinan-5-yl]methyl]-2-chloroquinoline.
What is the SMILES notation for 3-[[1,3-bis[(2-chloroquinolin-3-yl)methyl]triazinan-5-yl]methyl]-2-chloroquinoline?
The canonical SMILES for 3-[[1,3-bis[(2-chloroquinolin-3-yl)methyl]triazinan-5-yl]methyl]-2-chloroquinoline is Clc1nc2ccccc2cc1CC1CN(Cc2cc3ccccc3nc2Cl)NN(Cc2cc3ccccc3nc2Cl)C1.
What is the InChIKey of 3-[[1,3-bis[(2-chloroquinolin-3-yl)methyl]triazinan-5-yl]methyl]-2-chloroquinoline?
The InChIKey is OLFDVTQYYBWJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27Cl3N6/c34-31-25(14-22-7-1-4-10-28(22)37-31)13-21-17-41(19-26-15-23-8-2-5-11-29(23)38-32(26)35)40-42(18-21)20-27-16-24-9-3-6-12-30(24)39-33(27)36/h1-12,14-16,21,40H,13,17-20H2.
What are the key properties of 3-[[1,3-bis[(2-chloroquinolin-3-yl)methyl]triazinan-5-yl]methyl]-2-chloroquinoline?
3-[[1,3-bis[(2-chloroquinolin-3-yl)methyl]triazinan-5-yl]methyl]-2-chloroquinoline has a molecular weight of 613.98 g/mol, XLogP of 7.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,3-bis[(2-chloroquinolin-3-yl)methyl]triazinan-5-yl]methyl]-2-chloroquinoline is sourced from PubChem (CID 87655351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).