6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,6-tetrahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide;ethane;propane

C39H54N6O6 — CID 142289383

IUPAC6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,6-tetrahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide;ethane;propane
SMILESCC.CCC.CN(CC(O)C(O)C(O)CCO)C(=O)Cc1ccc(NC(=O)c2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)cc1
InChIInChI=1S/C34H40N6O6.C3H8.C2H6/c1-39(23-31(43)33(45)30(42)14-17-41)32(44)18-24-8-11-26(12-9-24)38-34(46)25-10-13-29(37-19-25)22-40(20-27-6-2-4-15-35-27)21-28-7-3-5-16-36-28;1-3-2;1-2/h2-13,15-16,19,30-31,33,41-43,45H,14,17-18,20-23H2,1H3,(H,38,46);3H2,1-2H3;1-2H3
InChIKeyOHRFZYZBNDVFKG-UHFFFAOYSA-N
MW702.90 g/mol
LogP4.23
Rot. Bonds16

About 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,6-tetrahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide;ethane;propane

6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,6-tetrahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide;ethane;propane (PubChem CID 142289383) has the molecular formula C39H54N6O6 and a molecular weight of 702.90 g/mol. Its IUPAC name is 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,6-tetrahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide;ethane;propane.

Molecular Properties

Compound Name6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,6-tetrahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide;ethane;propane
PubChem CID142289383
Molecular FormulaC39H54N6O6
Molecular Weight702.90 g/mol
Exact Mass702.41
IUPAC Name6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,6-tetrahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide;ethane;propane
SMILESCC.CCC.CN(CC(O)C(O)C(O)CCO)C(=O)Cc1ccc(NC(=O)c2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)cc1
InChIInChI=1S/C34H40N6O6.C3H8.C2H6/c1-39(23-31(43)33(45)30(42)14-17-41)32(44)18-24-8-11-26(12-9-24)38-34(46)25-10-13-29(37-19-25)22-40(20-27-6-2-4-15-35-27)21-28-7-3-5-16-36-28;1-3-2;1-2/h2-13,15-16,19,30-31,33,41-43,45H,14,17-18,20-23H2,1H3,(H,38,46);3H2,1-2H3;1-2H3
InChIKeyOHRFZYZBNDVFKG-UHFFFAOYSA-N
XLogP4.23
TPSA172.24 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.90
LogP ≤ 54.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,6-tetrahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide;ethane;propane with MolForge

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Related Compounds

6-({bis[(pyridin-2-yl)methyl]amino}methyl)-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide
CID 134274808
N-[(2S,3S)-4-(4-benzylpiperazin-1-yl)-3-hydroxy-1-phenylbutan-2-yl]quinoline-3-carboxamide
CID 168298895
N-[(1S)-1-[[(1S,2R,3S,4S)-1-benzyl-2,3-dihydroxy-4-[[(2S)-3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-5-phenyl-pentyl]carbamoyl]-2-methyl-propyl]pyridine-2-carboxamide
CID 461255
(2S)-N-(4-{(2S)-2-[(2S)-2-(3-Pyridylcarbonylamino)propanoylamino]-3-methylbutanoylamino}(1S,4S)-2,3-dihydroxy-5-phenyl-1-benzylpentyl)-2-[(2S)-2-(3-pyridylcarbonylamino)propanoylamino]-3-methylbutanamide
CID 5482388
N-[(1S)-1-[[1-benzyl-2,3-dihydroxy-4-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-5-phenyl-pentyl]carbamoyl]-2-methyl-propyl]pyridine-3-carboxamide
CID 3011029
N-[(1S)-1-[[(1S,2R,3R,4S)-1-benzyl-2,3-dihydroxy-4-[[(2S)-3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-5-phenyl-pentyl]carbamoyl]-2-methyl-propyl]pyridine-2-carboxamide
CID 3011035
N-(4-fluorophenyl)-1-(2,3,4,5,6-pentahydroxyhexyl)-4-phenyl-2-propan-2-yl-5-pyridin-4-ylpyrrole-3-carboxamide
CID 11956772
3-amino-6-[5-(dimethylcarbamoyl)-2-fluorophenyl]-N-[4-(3-hydroxypiperidin-1-yl)-3-pyridinyl]pyridine-2-carboxamide
CID 68184667
3-amino-N-[4-[(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]-3-pyridinyl]-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carboxamide
CID 68184687
3-amino-N-[4-[(3S,5S)-3-amino-5-hydroxypiperidin-1-yl]-3-pyridinyl]-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carboxamide
CID 68187353
3-amino-N-[4-(3-amino-5-hydroxypiperidin-1-yl)-3-pyridinyl]-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carboxamide
CID 77419857
3-amino-6-(2,6-difluorophenyl)-N-[4-[(3R,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 90075788

Frequently Asked Questions

What is the IUPAC name of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,6-tetrahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide;ethane;propane?
The IUPAC name of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,6-tetrahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide;ethane;propane (CID 142289383) is 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,6-tetrahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide;ethane;propane.
What is the SMILES notation for 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,6-tetrahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide;ethane;propane?
The canonical SMILES for 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,6-tetrahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide;ethane;propane is CC.CCC.CN(CC(O)C(O)C(O)CCO)C(=O)Cc1ccc(NC(=O)c2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)cc1.
What is the InChIKey of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,6-tetrahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide;ethane;propane?
The InChIKey is OHRFZYZBNDVFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O6.C3H8.C2H6/c1-39(23-31(43)33(45)30(42)14-17-41)32(44)18-24-8-11-26(12-9-24)38-34(46)25-10-13-29(37-19-25)22-40(20-27-6-2-4-15-35-27)21-28-7-3-5-16-36-28;1-3-2;1-2/h2-13,15-16,19,30-31,33,41-43,45H,14,17-18,20-23H2,1H3,(H,38,46);3H2,1-2H3;1-2H3.
What are the key properties of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,6-tetrahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide;ethane;propane?
6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,6-tetrahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide;ethane;propane has a molecular weight of 702.90 g/mol, XLogP of 4.23, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,6-tetrahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide;ethane;propane is sourced from PubChem (CID 142289383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).