2-[(3R)-1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]-5-[(3-methoxyphenyl)methyl]pyridine

C27H36N4O — CID 92616452

IUPAC2-[(3R)-1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]-5-[(3-methoxyphenyl)methyl]pyridine
SMILESCOc1cccc(Cc2ccc([C@@H]3CCCN(Cc4c(C)nn(C(C)C)c4C)C3)nc2)c1
InChIInChI=1S/C27H36N4O/c1-19(2)31-21(4)26(20(3)29-31)18-30-13-7-9-24(17-30)27-12-11-23(16-28-27)14-22-8-6-10-25(15-22)32-5/h6,8,10-12,15-16,19,24H,7,9,13-14,17-18H2,1-5H3/t24-/m1/s1
InChIKeyGEOHUZFSKXDHOM-XMMPIXPASA-N
MW432.61 g/mol
LogP5.45
Rot. Bonds7

About 2-[(3R)-1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]-5-[(3-methoxyphenyl)methyl]pyridine

2-[(3R)-1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]-5-[(3-methoxyphenyl)methyl]pyridine (PubChem CID 92616452) has the molecular formula C27H36N4O and a molecular weight of 432.61 g/mol. Its IUPAC name is 2-[(3R)-1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]-5-[(3-methoxyphenyl)methyl]pyridine.

Molecular Properties

Compound Name2-[(3R)-1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]-5-[(3-methoxyphenyl)methyl]pyridine
PubChem CID92616452
Molecular FormulaC27H36N4O
Molecular Weight432.61 g/mol
Exact Mass432.29
IUPAC Name2-[(3R)-1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]-5-[(3-methoxyphenyl)methyl]pyridine
SMILESCOc1cccc(Cc2ccc([C@@H]3CCCN(Cc4c(C)nn(C(C)C)c4C)C3)nc2)c1
InChIInChI=1S/C27H36N4O/c1-19(2)31-21(4)26(20(3)29-31)18-30-13-7-9-24(17-30)27-12-11-23(16-28-27)14-22-8-6-10-25(15-22)32-5/h6,8,10-12,15-16,19,24H,7,9,13-14,17-18H2,1-5H3/t24-/m1/s1
InChIKeyGEOHUZFSKXDHOM-XMMPIXPASA-N
XLogP5.45
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1,3-dimethylpyrazol-4-yl)-[(3R)-3-[5-[(3-methoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone
CID 92615594
(1,3-dimethylpyrazol-4-yl)-[3-[5-[(3-methoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone
CID 110264048
5-[(3-methoxyphenyl)methyl]-2-[1-[(4-methoxy-2,3,6-trimethylphenyl)methyl]pyrrolidin-2-yl]pyridine
CID 110093280
2-[(2R)-1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-5-[(4-fluorophenyl)methyl]pyridine
CID 92615686
2-[(3-methoxyphenyl)methyl]-6-[(3R)-1-(pyridin-3-ylmethyl)piperidin-3-yl]pyridine
CID 95809205
[(3R)-1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone
CID 26318364
2-[(3-methoxyphenyl)methyl]-6-[(3R)-1-(pyridin-4-ylmethyl)piperidin-3-yl]pyridine
CID 95809167
1-[(3R)-3-[5-[(3-methoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 92616535
[(3S)-1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
CID 25395452
1-[4-[5-[(3-methoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-3-(3-methylpiperidin-1-yl)propan-1-one
CID 110093402
4-[[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-3,5-dimethyl-1-propan-2-ylpyrazole
CID 95831848
ethyl (3R)-1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 25453470

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]-5-[(3-methoxyphenyl)methyl]pyridine?
The IUPAC name of 2-[(3R)-1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]-5-[(3-methoxyphenyl)methyl]pyridine (CID 92616452) is 2-[(3R)-1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]-5-[(3-methoxyphenyl)methyl]pyridine.
What is the SMILES notation for 2-[(3R)-1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]-5-[(3-methoxyphenyl)methyl]pyridine?
The canonical SMILES for 2-[(3R)-1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]-5-[(3-methoxyphenyl)methyl]pyridine is COc1cccc(Cc2ccc([C@@H]3CCCN(Cc4c(C)nn(C(C)C)c4C)C3)nc2)c1.
What is the InChIKey of 2-[(3R)-1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]-5-[(3-methoxyphenyl)methyl]pyridine?
The InChIKey is GEOHUZFSKXDHOM-XMMPIXPASA-N. The full InChI is InChI=1S/C27H36N4O/c1-19(2)31-21(4)26(20(3)29-31)18-30-13-7-9-24(17-30)27-12-11-23(16-28-27)14-22-8-6-10-25(15-22)32-5/h6,8,10-12,15-16,19,24H,7,9,13-14,17-18H2,1-5H3/t24-/m1/s1.
What are the key properties of 2-[(3R)-1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]-5-[(3-methoxyphenyl)methyl]pyridine?
2-[(3R)-1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]-5-[(3-methoxyphenyl)methyl]pyridine has a molecular weight of 432.61 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]-5-[(3-methoxyphenyl)methyl]pyridine is sourced from PubChem (CID 92616452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).