6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide

C34H40N6O7 — CID 156579234

IUPAC6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide
SMILESCN(CC(O)C(O)C(O)C(O)CO)C(=O)Cc1ccc(NC(=O)c2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)cc1
InChIInChI=1S/C34H40N6O7/c1-39(21-29(42)32(45)33(46)30(43)22-41)31(44)16-23-8-11-25(12-9-23)38-34(47)24-10-13-28(37-17-24)20-40(18-26-6-2-4-14-35-26)19-27-7-3-5-15-36-27/h2-15,17,29-30,32-33,41-43,45-46H,16,18-22H2,1H3,(H,38,47)
InChIKeyHZSFXQXDCSOYDL-UHFFFAOYSA-N
MW644.73 g/mol
LogP0.76
Rot. Bonds16

About 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide

6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide (PubChem CID 156579234) has the molecular formula C34H40N6O7 and a molecular weight of 644.73 g/mol. Its IUPAC name is 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide
PubChem CID156579234
Molecular FormulaC34H40N6O7
Molecular Weight644.73 g/mol
Exact Mass644.30
IUPAC Name6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide
SMILESCN(CC(O)C(O)C(O)C(O)CO)C(=O)Cc1ccc(NC(=O)c2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)cc1
InChIInChI=1S/C34H40N6O7/c1-39(21-29(42)32(45)33(46)30(43)22-41)31(44)16-23-8-11-25(12-9-23)38-34(47)24-10-13-28(37-17-24)20-40(18-26-6-2-4-14-35-26)19-27-7-3-5-15-36-27/h2-15,17,29-30,32-33,41-43,45-46H,16,18-22H2,1H3,(H,38,47)
InChIKeyHZSFXQXDCSOYDL-UHFFFAOYSA-N
XLogP0.76
TPSA192.47 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500644.73
LogP ≤ 50.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide (CID 156579234) is 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide is CN(CC(O)C(O)C(O)C(O)CO)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(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide?
The InChIKey is HZSFXQXDCSOYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O7/c1-39(21-29(42)32(45)33(46)30(43)22-41)31(44)16-23-8-11-25(12-9-23)38-34(47)24-10-13-28(37-17-24)20-40(18-26-6-2-4-14-35-26)19-27-7-3-5-15-36-27/h2-15,17,29-30,32-33,41-43,45-46H,16,18-22H2,1H3,(H,38,47).
What are the key properties of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide?
6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide has a molecular weight of 644.73 g/mol, XLogP of 0.76, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 156579234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).