2-[2-[2-[2-[[1-[[(2R,3S,4R,6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylamino]-4-(6-piperidin-1-ylnaphthalen-2-yl)pyridine-3-carbonitrile

C37H47N7O7 — CID 166868646

IUPAC2-[2-[2-[2-[[1-[[(2R,3S,4R,6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylamino]-4-(6-piperidin-1-ylnaphthalen-2-yl)pyridine-3-carbonitrile
SMILESCO[C@@H]1C[C@@H](O)[C@H](O)[C@@H](Cn2cc(COCCOCCOCCNc3nccc(-c4ccc5cc(N6CCCCC6)ccc5c4)c3C#N)nn2)O1
InChIInChI=1S/C37H47N7O7/c1-47-35-21-33(45)36(46)34(51-35)24-44-23-29(41-42-44)25-50-18-17-49-16-15-48-14-11-40-37-32(22-38)31(9-10-39-37)28-6-5-27-20-30(8-7-26(27)19-28)43-12-3-2-4-13-43/h5-10,19-20,23,33-36,45-46H,2-4,11-18,21,24-25H2,1H3,(H,39,40)/t33-,34-,35+,36+/m1/s1
InChIKeyBZFGVMREZMWDTN-NWJWHWDBSA-N
MW701.83 g/mol
LogP3.50
Rot. Bonds17

About 2-[2-[2-[2-[[1-[[(2R,3S,4R,6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylamino]-4-(6-piperidin-1-ylnaphthalen-2-yl)pyridine-3-carbonitrile

2-[2-[2-[2-[[1-[[(2R,3S,4R,6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylamino]-4-(6-piperidin-1-ylnaphthalen-2-yl)pyridine-3-carbonitrile (PubChem CID 166868646) has the molecular formula C37H47N7O7 and a molecular weight of 701.83 g/mol. Its IUPAC name is 2-[2-[2-[2-[[1-[[(2R,3S,4R,6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylamino]-4-(6-piperidin-1-ylnaphthalen-2-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-[2-[2-[[1-[[(2R,3S,4R,6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylamino]-4-(6-piperidin-1-ylnaphthalen-2-yl)pyridine-3-carbonitrile
PubChem CID166868646
Molecular FormulaC37H47N7O7
Molecular Weight701.83 g/mol
Exact Mass701.35
IUPAC Name2-[2-[2-[2-[[1-[[(2R,3S,4R,6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylamino]-4-(6-piperidin-1-ylnaphthalen-2-yl)pyridine-3-carbonitrile
SMILESCO[C@@H]1C[C@@H](O)[C@H](O)[C@@H](Cn2cc(COCCOCCOCCNc3nccc(-c4ccc5cc(N6CCCCC6)ccc5c4)c3C#N)nn2)O1
InChIInChI=1S/C37H47N7O7/c1-47-35-21-33(45)36(46)34(51-35)24-44-23-29(41-42-44)25-50-18-17-49-16-15-48-14-11-40-37-32(22-38)31(9-10-39-37)28-6-5-27-20-30(8-7-26(27)19-28)43-12-3-2-4-13-43/h5-10,19-20,23,33-36,45-46H,2-4,11-18,21,24-25H2,1H3,(H,39,40)/t33-,34-,35+,36+/m1/s1
InChIKeyBZFGVMREZMWDTN-NWJWHWDBSA-N
XLogP3.50
TPSA169.27 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.83
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[2-[[1-[[(2R,3S,4R,6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylamino]-4-(6-piperidin-1-ylnaphthalen-2-yl)pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[1-[[(2R,3S,4R,6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylamino]-4-(6-piperidin-1-ylnaphthalen-2-yl)pyridine-3-carbonitrile?
The IUPAC name of 2-[2-[2-[2-[[1-[[(2R,3S,4R,6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylamino]-4-(6-piperidin-1-ylnaphthalen-2-yl)pyridine-3-carbonitrile (CID 166868646) is 2-[2-[2-[2-[[1-[[(2R,3S,4R,6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylamino]-4-(6-piperidin-1-ylnaphthalen-2-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-[2-[2-[[1-[[(2R,3S,4R,6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylamino]-4-(6-piperidin-1-ylnaphthalen-2-yl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[2-[2-[2-[[1-[[(2R,3S,4R,6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylamino]-4-(6-piperidin-1-ylnaphthalen-2-yl)pyridine-3-carbonitrile is CO[C@@H]1C[C@@H](O)[C@H](O)[C@@H](Cn2cc(COCCOCCOCCNc3nccc(-c4ccc5cc(N6CCCCC6)ccc5c4)c3C#N)nn2)O1.
What is the InChIKey of 2-[2-[2-[2-[[1-[[(2R,3S,4R,6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylamino]-4-(6-piperidin-1-ylnaphthalen-2-yl)pyridine-3-carbonitrile?
The InChIKey is BZFGVMREZMWDTN-NWJWHWDBSA-N. The full InChI is InChI=1S/C37H47N7O7/c1-47-35-21-33(45)36(46)34(51-35)24-44-23-29(41-42-44)25-50-18-17-49-16-15-48-14-11-40-37-32(22-38)31(9-10-39-37)28-6-5-27-20-30(8-7-26(27)19-28)43-12-3-2-4-13-43/h5-10,19-20,23,33-36,45-46H,2-4,11-18,21,24-25H2,1H3,(H,39,40)/t33-,34-,35+,36+/m1/s1.
What are the key properties of 2-[2-[2-[2-[[1-[[(2R,3S,4R,6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylamino]-4-(6-piperidin-1-ylnaphthalen-2-yl)pyridine-3-carbonitrile?
2-[2-[2-[2-[[1-[[(2R,3S,4R,6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylamino]-4-(6-piperidin-1-ylnaphthalen-2-yl)pyridine-3-carbonitrile has a molecular weight of 701.83 g/mol, XLogP of 3.50, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[[1-[[(2R,3S,4R,6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylamino]-4-(6-piperidin-1-ylnaphthalen-2-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 166868646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).