1-[bis(pyridin-2-ylmethyl)amino]-3-(pyridin-2-ylmethylamino)propan-2-ol;methane;methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate

C62H81BrN12O6 — CID 159153654

IUPAC1-[bis(pyridin-2-ylmethyl)amino]-3-(pyridin-2-ylmethylamino)propan-2-ol;methane;methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate
SMILESC.C.C.C.COC(=O)c1ccc(CBr)nc1.COC(=O)c1ccc(CN(Cc2ccccn2)CC(O)CN(Cc2ccccn2)Cc2ccccn2)nc1.OC(CNCc1ccccn1)CN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C29H32N6O3.C21H25N5O.C8H8BrNO2.4CH4/c1-38-29(37)23-11-12-27(33-16-23)20-35(19-26-10-4-7-15-32-26)22-28(36)21-34(17-24-8-2-5-13-30-24)18-25-9-3-6-14-31-25;27-21(14-22-13-18-7-1-4-10-23-18)17-26(15-19-8-2-5-11-24-19)16-20-9-3-6-12-25-20;1-12-8(11)6-2-3-7(4-9)10-5-6;;;;/h2-16,28,36H,17-22H2,1H3;1-12,21-22,27H,13-17H2;2-3,5H,4H2,1H3;4*1H4
InChIKeyKJPRTNNQQPFDTF-UHFFFAOYSA-N
MW1170.31 g/mol
LogP9.45
Rot. Bonds25

About 1-[bis(pyridin-2-ylmethyl)amino]-3-(pyridin-2-ylmethylamino)propan-2-ol;methane;methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate

1-[bis(pyridin-2-ylmethyl)amino]-3-(pyridin-2-ylmethylamino)propan-2-ol;methane;methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate (PubChem CID 159153654) has the molecular formula C62H81BrN12O6 and a molecular weight of 1170.31 g/mol. Its IUPAC name is 1-[bis(pyridin-2-ylmethyl)amino]-3-(pyridin-2-ylmethylamino)propan-2-ol;methane;methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name1-[bis(pyridin-2-ylmethyl)amino]-3-(pyridin-2-ylmethylamino)propan-2-ol;methane;methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate
PubChem CID159153654
Molecular FormulaC62H81BrN12O6
Molecular Weight1170.31 g/mol
Exact Mass1168.56
IUPAC Name1-[bis(pyridin-2-ylmethyl)amino]-3-(pyridin-2-ylmethylamino)propan-2-ol;methane;methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate
SMILESC.C.C.C.COC(=O)c1ccc(CBr)nc1.COC(=O)c1ccc(CN(Cc2ccccn2)CC(O)CN(Cc2ccccn2)Cc2ccccn2)nc1.OC(CNCc1ccccn1)CN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C29H32N6O3.C21H25N5O.C8H8BrNO2.4CH4/c1-38-29(37)23-11-12-27(33-16-23)20-35(19-26-10-4-7-15-32-26)22-28(36)21-34(17-24-8-2-5-13-30-24)18-25-9-3-6-14-31-25;27-21(14-22-13-18-7-1-4-10-23-18)17-26(15-19-8-2-5-11-24-19)16-20-9-3-6-12-25-20;1-12-8(11)6-2-3-7(4-9)10-5-6;;;;/h2-16,28,36H,17-22H2,1H3;1-12,21-22,27H,13-17H2;2-3,5H,4H2,1H3;4*1H4
InChIKeyKJPRTNNQQPFDTF-UHFFFAOYSA-N
XLogP9.45
TPSA217.93 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001170.31
LogP ≤ 59.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 1-[bis(pyridin-2-ylmethyl)amino]-3-(pyridin-2-ylmethylamino)propan-2-ol;methane;methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate with MolForge

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Related Compounds

Methyl 6-[[dipyridin-2-ylmethyl-[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate
CID 10814689
methyl 6-[(E)-2-[3,5,6-tris[(E)-2-(5-methoxycarbonyl-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-3-carboxylate
CID 21746078
Methyl 6-(((3-(bis(pyridin-2-ylmethyl)amino)-2-hydroxypropyl)(pyridin-2-ylmethyl)amino)methyl)nicotinate
CID 23024618
Methyl 6-[2-[3,5,6-tris[2-(5-methoxycarbonyl-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-3-carboxylate
CID 53691201
6-(((di-pyridin-2-yl-methyl)-pyridin-2-ylmethyl-amino)-methyl)nicotinic Acid Methyl Ester
CID 59888431
6-[[[3-[Bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid
CID 68839810
Methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-methoxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate
CID 71104446
methyl 6-[[[3-[[(3Z,5Z)-6-aminohexa-3,5-dienyl]-(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate
CID 143402061
Ethane;methyl 6-(morpholin-4-ylmethyl)pyridine-3-carboxylate;[6-(morpholin-4-ylmethyl)-3-pyridinyl]methanol
CID 145256632
methyl 5-[(3S)-3-aminopiperidin-1-yl]pyridine-2-carboxylate;methyl 5-[(3S)-3-[(2-methyl-4-pyridinyl)methylamino]piperidin-1-yl]pyridine-2-carboxylate
CID 156473701
Tert-butyl 4-[(4-fluorophenyl)carbamoyl]piperazine-1-carboxylate;tert-butyl 4-[(4-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate
CID 157055000
6-[[[2-[Bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyridine-3-carboxylic acid;2-[[2-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl-(carboxymethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetate;tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]amino]acetate;methane
CID 157080560

Frequently Asked Questions

What is the IUPAC name of 1-[bis(pyridin-2-ylmethyl)amino]-3-(pyridin-2-ylmethylamino)propan-2-ol;methane;methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate?
The IUPAC name of 1-[bis(pyridin-2-ylmethyl)amino]-3-(pyridin-2-ylmethylamino)propan-2-ol;methane;methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate (CID 159153654) is 1-[bis(pyridin-2-ylmethyl)amino]-3-(pyridin-2-ylmethylamino)propan-2-ol;methane;methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate.
What is the SMILES notation for 1-[bis(pyridin-2-ylmethyl)amino]-3-(pyridin-2-ylmethylamino)propan-2-ol;methane;methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate?
The canonical SMILES for 1-[bis(pyridin-2-ylmethyl)amino]-3-(pyridin-2-ylmethylamino)propan-2-ol;methane;methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate is C.C.C.C.COC(=O)c1ccc(CBr)nc1.COC(=O)c1ccc(CN(Cc2ccccn2)CC(O)CN(Cc2ccccn2)Cc2ccccn2)nc1.OC(CNCc1ccccn1)CN(Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of 1-[bis(pyridin-2-ylmethyl)amino]-3-(pyridin-2-ylmethylamino)propan-2-ol;methane;methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate?
The InChIKey is KJPRTNNQQPFDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3.C21H25N5O.C8H8BrNO2.4CH4/c1-38-29(37)23-11-12-27(33-16-23)20-35(19-26-10-4-7-15-32-26)22-28(36)21-34(17-24-8-2-5-13-30-24)18-25-9-3-6-14-31-25;27-21(14-22-13-18-7-1-4-10-23-18)17-26(15-19-8-2-5-11-24-19)16-20-9-3-6-12-25-20;1-12-8(11)6-2-3-7(4-9)10-5-6;;;;/h2-16,28,36H,17-22H2,1H3;1-12,21-22,27H,13-17H2;2-3,5H,4H2,1H3;4*1H4.
What are the key properties of 1-[bis(pyridin-2-ylmethyl)amino]-3-(pyridin-2-ylmethylamino)propan-2-ol;methane;methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate?
1-[bis(pyridin-2-ylmethyl)amino]-3-(pyridin-2-ylmethylamino)propan-2-ol;methane;methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate has a molecular weight of 1170.31 g/mol, XLogP of 9.45, 25 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(pyridin-2-ylmethyl)amino]-3-(pyridin-2-ylmethylamino)propan-2-ol;methane;methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate is sourced from PubChem (CID 159153654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).