4-(6-piperidin-1-ylnaphthalen-2-yl)-2-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]pyridine-3-carbonitrile

C31H34N6O6 — CID 118384279

IUPAC4-(6-piperidin-1-ylnaphthalen-2-yl)-2-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]pyridine-3-carbonitrile
SMILESCO[C@H]1O[C@H](Cn2cc(COc3nccc(-c4ccc5cc(N6CCCCC6)ccc5c4)c3C#N)nn2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C31H34N6O6/c1-41-31-29(40)28(39)27(38)26(43-31)17-37-16-22(34-35-37)18-42-30-25(15-32)24(9-10-33-30)21-6-5-20-14-23(8-7-19(20)13-21)36-11-3-2-4-12-36/h5-10,13-14,16,26-29,31,38-40H,2-4,11-12,17-18H2,1H3/t26-,27-,28+,29-,31+/m1/s1
InChIKeyOLPONTOQXFNJGH-KBMGTAGUSA-N
MW586.65 g/mol
LogP2.39
Rot. Bonds8

About 4-(6-piperidin-1-ylnaphthalen-2-yl)-2-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]pyridine-3-carbonitrile

4-(6-piperidin-1-ylnaphthalen-2-yl)-2-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]pyridine-3-carbonitrile (PubChem CID 118384279) has the molecular formula C31H34N6O6 and a molecular weight of 586.65 g/mol. Its IUPAC name is 4-(6-piperidin-1-ylnaphthalen-2-yl)-2-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(6-piperidin-1-ylnaphthalen-2-yl)-2-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]pyridine-3-carbonitrile
PubChem CID118384279
Molecular FormulaC31H34N6O6
Molecular Weight586.65 g/mol
Exact Mass586.25
IUPAC Name4-(6-piperidin-1-ylnaphthalen-2-yl)-2-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]pyridine-3-carbonitrile
SMILESCO[C@H]1O[C@H](Cn2cc(COc3nccc(-c4ccc5cc(N6CCCCC6)ccc5c4)c3C#N)nn2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C31H34N6O6/c1-41-31-29(40)28(39)27(38)26(43-31)17-37-16-22(34-35-37)18-42-30-25(15-32)24(9-10-33-30)21-6-5-20-14-23(8-7-19(20)13-21)36-11-3-2-4-12-36/h5-10,13-14,16,26-29,31,38-40H,2-4,11-12,17-18H2,1H3/t26-,27-,28+,29-,31+/m1/s1
InChIKeyOLPONTOQXFNJGH-KBMGTAGUSA-N
XLogP2.39
TPSA159.01 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.65
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-(6-piperidin-1-ylnaphthalen-2-yl)-2-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]pyridine-3-carbonitrile?
The IUPAC name of 4-(6-piperidin-1-ylnaphthalen-2-yl)-2-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]pyridine-3-carbonitrile (CID 118384279) is 4-(6-piperidin-1-ylnaphthalen-2-yl)-2-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]pyridine-3-carbonitrile.
What is the SMILES notation for 4-(6-piperidin-1-ylnaphthalen-2-yl)-2-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]pyridine-3-carbonitrile?
The canonical SMILES for 4-(6-piperidin-1-ylnaphthalen-2-yl)-2-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]pyridine-3-carbonitrile is CO[C@H]1O[C@H](Cn2cc(COc3nccc(-c4ccc5cc(N6CCCCC6)ccc5c4)c3C#N)nn2)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 4-(6-piperidin-1-ylnaphthalen-2-yl)-2-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]pyridine-3-carbonitrile?
The InChIKey is OLPONTOQXFNJGH-KBMGTAGUSA-N. The full InChI is InChI=1S/C31H34N6O6/c1-41-31-29(40)28(39)27(38)26(43-31)17-37-16-22(34-35-37)18-42-30-25(15-32)24(9-10-33-30)21-6-5-20-14-23(8-7-19(20)13-21)36-11-3-2-4-12-36/h5-10,13-14,16,26-29,31,38-40H,2-4,11-12,17-18H2,1H3/t26-,27-,28+,29-,31+/m1/s1.
What are the key properties of 4-(6-piperidin-1-ylnaphthalen-2-yl)-2-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]pyridine-3-carbonitrile?
4-(6-piperidin-1-ylnaphthalen-2-yl)-2-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]pyridine-3-carbonitrile has a molecular weight of 586.65 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-piperidin-1-ylnaphthalen-2-yl)-2-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]pyridine-3-carbonitrile is sourced from PubChem (CID 118384279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).