2-[[(3R,6R)-1-[4-methoxy-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]methoxy]-3-methylpyridine-4-carbonitrile

C24H26N6O3 — CID 144616240

IUPAC2-[[(3R,6R)-1-[4-methoxy-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]methoxy]-3-methylpyridine-4-carbonitrile
SMILESCOc1ccc(C(=O)N2C[C@H](COc3nccc(C#N)c3C)CC[C@H]2C)c(-n2nccn2)c1
InChIInChI=1S/C24H26N6O3/c1-16-4-5-18(15-33-23-17(2)19(13-25)8-9-26-23)14-29(16)24(31)21-7-6-20(32-3)12-22(21)30-27-10-11-28-30/h6-12,16,18H,4-5,14-15H2,1-3H3/t16-,18-/m1/s1
InChIKeyLTVGIVLMBCCHBT-SJLPKXTDSA-N
MW446.51 g/mol
LogP3.17
Rot. Bonds6

About 2-[[(3R,6R)-1-[4-methoxy-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]methoxy]-3-methylpyridine-4-carbonitrile

2-[[(3R,6R)-1-[4-methoxy-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]methoxy]-3-methylpyridine-4-carbonitrile (PubChem CID 144616240) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 2-[[(3R,6R)-1-[4-methoxy-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]methoxy]-3-methylpyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[[(3R,6R)-1-[4-methoxy-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]methoxy]-3-methylpyridine-4-carbonitrile
PubChem CID144616240
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name2-[[(3R,6R)-1-[4-methoxy-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]methoxy]-3-methylpyridine-4-carbonitrile
SMILESCOc1ccc(C(=O)N2C[C@H](COc3nccc(C#N)c3C)CC[C@H]2C)c(-n2nccn2)c1
InChIInChI=1S/C24H26N6O3/c1-16-4-5-18(15-33-23-17(2)19(13-25)8-9-26-23)14-29(16)24(31)21-7-6-20(32-3)12-22(21)30-27-10-11-28-30/h6-12,16,18H,4-5,14-15H2,1-3H3/t16-,18-/m1/s1
InChIKeyLTVGIVLMBCCHBT-SJLPKXTDSA-N
XLogP3.17
TPSA106.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,6R)-1-[4-methoxy-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]methoxy]-3-methylpyridine-4-carbonitrile?
The IUPAC name of 2-[[(3R,6R)-1-[4-methoxy-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]methoxy]-3-methylpyridine-4-carbonitrile (CID 144616240) is 2-[[(3R,6R)-1-[4-methoxy-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]methoxy]-3-methylpyridine-4-carbonitrile.
What is the SMILES notation for 2-[[(3R,6R)-1-[4-methoxy-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]methoxy]-3-methylpyridine-4-carbonitrile?
The canonical SMILES for 2-[[(3R,6R)-1-[4-methoxy-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]methoxy]-3-methylpyridine-4-carbonitrile is COc1ccc(C(=O)N2C[C@H](COc3nccc(C#N)c3C)CC[C@H]2C)c(-n2nccn2)c1.
What is the InChIKey of 2-[[(3R,6R)-1-[4-methoxy-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]methoxy]-3-methylpyridine-4-carbonitrile?
The InChIKey is LTVGIVLMBCCHBT-SJLPKXTDSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-16-4-5-18(15-33-23-17(2)19(13-25)8-9-26-23)14-29(16)24(31)21-7-6-20(32-3)12-22(21)30-27-10-11-28-30/h6-12,16,18H,4-5,14-15H2,1-3H3/t16-,18-/m1/s1.
What are the key properties of 2-[[(3R,6R)-1-[4-methoxy-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]methoxy]-3-methylpyridine-4-carbonitrile?
2-[[(3R,6R)-1-[4-methoxy-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]methoxy]-3-methylpyridine-4-carbonitrile has a molecular weight of 446.51 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,6R)-1-[4-methoxy-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]methoxy]-3-methylpyridine-4-carbonitrile is sourced from PubChem (CID 144616240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).