2-[[bis(pyridin-2-ylmethyl)amino]methyl]-5,7-dichloro-N-(4-methylphenyl)quinolin-8-amine;methanediol

C30H29Cl2N5O2 — CID 143696587

IUPAC2-[[bis(pyridin-2-ylmethyl)amino]methyl]-5,7-dichloro-N-(4-methylphenyl)quinolin-8-amine;methanediol
SMILESCc1ccc(Nc2c(Cl)cc(Cl)c3ccc(CN(Cc4ccccn4)Cc4ccccn4)nc23)cc1.OCO
InChIInChI=1S/C29H25Cl2N5.CH4O2/c1-20-8-10-21(11-9-20)34-29-27(31)16-26(30)25-13-12-24(35-28(25)29)19-36(17-22-6-2-4-14-32-22)18-23-7-3-5-15-33-23;2-1-3/h2-16,34H,17-19H2,1H3;2-3H,1H2
InChIKeyKFQWUJNQNQXKTA-UHFFFAOYSA-N
MW562.50 g/mol
LogP6.51
Rot. Bonds8

About 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-5,7-dichloro-N-(4-methylphenyl)quinolin-8-amine;methanediol

2-[[bis(pyridin-2-ylmethyl)amino]methyl]-5,7-dichloro-N-(4-methylphenyl)quinolin-8-amine;methanediol (PubChem CID 143696587) has the molecular formula C30H29Cl2N5O2 and a molecular weight of 562.50 g/mol. Its IUPAC name is 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-5,7-dichloro-N-(4-methylphenyl)quinolin-8-amine;methanediol.

Molecular Properties

Compound Name2-[[bis(pyridin-2-ylmethyl)amino]methyl]-5,7-dichloro-N-(4-methylphenyl)quinolin-8-amine;methanediol
PubChem CID143696587
Molecular FormulaC30H29Cl2N5O2
Molecular Weight562.50 g/mol
Exact Mass561.17
IUPAC Name2-[[bis(pyridin-2-ylmethyl)amino]methyl]-5,7-dichloro-N-(4-methylphenyl)quinolin-8-amine;methanediol
SMILESCc1ccc(Nc2c(Cl)cc(Cl)c3ccc(CN(Cc4ccccn4)Cc4ccccn4)nc23)cc1.OCO
InChIInChI=1S/C29H25Cl2N5.CH4O2/c1-20-8-10-21(11-9-20)34-29-27(31)16-26(30)25-13-12-24(35-28(25)29)19-36(17-22-6-2-4-14-32-22)18-23-7-3-5-15-33-23;2-1-3/h2-16,34H,17-19H2,1H3;2-3H,1H2
InChIKeyKFQWUJNQNQXKTA-UHFFFAOYSA-N
XLogP6.51
TPSA94.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.50
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-5,7-dichloro-N-(4-methylphenyl)quinolin-8-amine;methanediol with MolForge

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Launch Full Analysis

Related Compounds

copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
2-(4-methylphenyl)-N,N-bis(pyridin-2-ylmethyl)ethanamine
CID 144884135
ethane;N-(4-methylphenyl)-N-(pyridin-2-ylmethyl)pyrimidin-2-amine
CID 143251058
iron(2+);propan-2-ol;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;diisothiocyanate
CID 139136103
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2,6-dichlorophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate
CID 101461061
[ethyl(pyridin-2-ylmethyl)amino]methanol
CID 20707216
3-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]phenol
CID 132520123
1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 54154120
bis(N-(anthracen-9-ylmethyl)-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);cobalt
CID 10079223
N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 15846287
N-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]pyrazin-2-yl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 102272513
N-methyl-N'-[[4-[6-[[4-methyl-6-(pyridin-2-ylmethyl)-2-pyridinyl]methyl]-3-pyridinyl]-2-pyridinyl]methyl]-N,N'-bis(pyridin-2-ylmethyl)methanediamine
CID 129147645

Frequently Asked Questions

What is the IUPAC name of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-5,7-dichloro-N-(4-methylphenyl)quinolin-8-amine;methanediol?
The IUPAC name of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-5,7-dichloro-N-(4-methylphenyl)quinolin-8-amine;methanediol (CID 143696587) is 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-5,7-dichloro-N-(4-methylphenyl)quinolin-8-amine;methanediol.
What is the SMILES notation for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-5,7-dichloro-N-(4-methylphenyl)quinolin-8-amine;methanediol?
The canonical SMILES for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-5,7-dichloro-N-(4-methylphenyl)quinolin-8-amine;methanediol is Cc1ccc(Nc2c(Cl)cc(Cl)c3ccc(CN(Cc4ccccn4)Cc4ccccn4)nc23)cc1.OCO.
What is the InChIKey of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-5,7-dichloro-N-(4-methylphenyl)quinolin-8-amine;methanediol?
The InChIKey is KFQWUJNQNQXKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2N5.CH4O2/c1-20-8-10-21(11-9-20)34-29-27(31)16-26(30)25-13-12-24(35-28(25)29)19-36(17-22-6-2-4-14-32-22)18-23-7-3-5-15-33-23;2-1-3/h2-16,34H,17-19H2,1H3;2-3H,1H2.
What are the key properties of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-5,7-dichloro-N-(4-methylphenyl)quinolin-8-amine;methanediol?
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-5,7-dichloro-N-(4-methylphenyl)quinolin-8-amine;methanediol has a molecular weight of 562.50 g/mol, XLogP of 6.51, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-5,7-dichloro-N-(4-methylphenyl)quinolin-8-amine;methanediol is sourced from PubChem (CID 143696587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).