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

C27H35N5O6 — CID 134274866

IUPAC6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-ethyl-N-[(2S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide
SMILESCCN(C[C@H](O)C(O)[C@H](O)[C@H](O)CO)C(=O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C27H35N5O6/c1-2-32(17-23(34)25(36)26(37)24(35)18-33)27(38)19-9-10-22(30-13-19)16-31(14-20-7-3-5-11-28-20)15-21-8-4-6-12-29-21/h3-13,23-26,33-37H,2,14-18H2,1H3/t23-,24+,25?,26+/m0/s1
InChIKeyFYCMCYBSEBCXAY-KMGDOPIYSA-N
MW525.61 g/mol
LogP-0.03
Rot. Bonds14

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

6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-ethyl-N-[(2S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide (PubChem CID 134274866) has the molecular formula C27H35N5O6 and a molecular weight of 525.61 g/mol. Its IUPAC name is 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-ethyl-N-[(2S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-ethyl-N-[(2S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide
PubChem CID134274866
Molecular FormulaC27H35N5O6
Molecular Weight525.61 g/mol
Exact Mass525.26
IUPAC Name6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-ethyl-N-[(2S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide
SMILESCCN(C[C@H](O)C(O)[C@H](O)[C@H](O)CO)C(=O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C27H35N5O6/c1-2-32(17-23(34)25(36)26(37)24(35)18-33)27(38)19-9-10-22(30-13-19)16-31(14-20-7-3-5-11-28-20)15-21-8-4-6-12-29-21/h3-13,23-26,33-37H,2,14-18H2,1H3/t23-,24+,25?,26+/m0/s1
InChIKeyFYCMCYBSEBCXAY-KMGDOPIYSA-N
XLogP-0.03
TPSA163.37 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 5-0.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-ethyl-N-[(2S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide?
The IUPAC name of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-ethyl-N-[(2S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide (CID 134274866) is 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-ethyl-N-[(2S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-ethyl-N-[(2S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-ethyl-N-[(2S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide is CCN(C[C@H](O)C(O)[C@H](O)[C@H](O)CO)C(=O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.
What is the InChIKey of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-ethyl-N-[(2S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide?
The InChIKey is FYCMCYBSEBCXAY-KMGDOPIYSA-N. The full InChI is InChI=1S/C27H35N5O6/c1-2-32(17-23(34)25(36)26(37)24(35)18-33)27(38)19-9-10-22(30-13-19)16-31(14-20-7-3-5-11-28-20)15-21-8-4-6-12-29-21/h3-13,23-26,33-37H,2,14-18H2,1H3/t23-,24+,25?,26+/m0/s1.
What are the key properties of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-ethyl-N-[(2S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide?
6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-ethyl-N-[(2S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide has a molecular weight of 525.61 g/mol, XLogP of -0.03, 14 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-ethyl-N-[(2S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide is sourced from PubChem (CID 134274866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).