(1,3-dimethylpyrazol-4-yl)-[(3R)-3-[5-[(3-methoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone

C24H28N4O2 — CID 92615594

IUPAC(1,3-dimethylpyrazol-4-yl)-[(3R)-3-[5-[(3-methoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone
SMILESCOc1cccc(Cc2ccc([C@@H]3CCCN(C(=O)c4cn(C)nc4C)C3)nc2)c1
InChIInChI=1S/C24H28N4O2/c1-17-22(16-27(2)26-17)24(29)28-11-5-7-20(15-28)23-10-9-19(14-25-23)12-18-6-4-8-21(13-18)30-3/h4,6,8-10,13-14,16,20H,5,7,11-12,15H2,1-3H3/t20-/m1/s1
InChIKeyRSMSGMPLAJFASL-HXUWFJFHSA-N
MW404.51 g/mol
LogP3.74
Rot. Bonds5

About (1,3-dimethylpyrazol-4-yl)-[(3R)-3-[5-[(3-methoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone

(1,3-dimethylpyrazol-4-yl)-[(3R)-3-[5-[(3-methoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone (PubChem CID 92615594) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is (1,3-dimethylpyrazol-4-yl)-[(3R)-3-[5-[(3-methoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1,3-dimethylpyrazol-4-yl)-[(3R)-3-[5-[(3-methoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone
PubChem CID92615594
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name(1,3-dimethylpyrazol-4-yl)-[(3R)-3-[5-[(3-methoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone
SMILESCOc1cccc(Cc2ccc([C@@H]3CCCN(C(=O)c4cn(C)nc4C)C3)nc2)c1
InChIInChI=1S/C24H28N4O2/c1-17-22(16-27(2)26-17)24(29)28-11-5-7-20(15-28)23-10-9-19(14-25-23)12-18-6-4-8-21(13-18)30-3/h4,6,8-10,13-14,16,20H,5,7,11-12,15H2,1-3H3/t20-/m1/s1
InChIKeyRSMSGMPLAJFASL-HXUWFJFHSA-N
XLogP3.74
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1,3-dimethylpyrazol-4-yl)-[(3R)-3-[5-[(3-methoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone?
The IUPAC name of (1,3-dimethylpyrazol-4-yl)-[(3R)-3-[5-[(3-methoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone (CID 92615594) is (1,3-dimethylpyrazol-4-yl)-[(3R)-3-[5-[(3-methoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone.
What is the SMILES notation for (1,3-dimethylpyrazol-4-yl)-[(3R)-3-[5-[(3-methoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone?
The canonical SMILES for (1,3-dimethylpyrazol-4-yl)-[(3R)-3-[5-[(3-methoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone is COc1cccc(Cc2ccc([C@@H]3CCCN(C(=O)c4cn(C)nc4C)C3)nc2)c1.
What is the InChIKey of (1,3-dimethylpyrazol-4-yl)-[(3R)-3-[5-[(3-methoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone?
The InChIKey is RSMSGMPLAJFASL-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-17-22(16-27(2)26-17)24(29)28-11-5-7-20(15-28)23-10-9-19(14-25-23)12-18-6-4-8-21(13-18)30-3/h4,6,8-10,13-14,16,20H,5,7,11-12,15H2,1-3H3/t20-/m1/s1.
What are the key properties of (1,3-dimethylpyrazol-4-yl)-[(3R)-3-[5-[(3-methoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone?
(1,3-dimethylpyrazol-4-yl)-[(3R)-3-[5-[(3-methoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone has a molecular weight of 404.51 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethylpyrazol-4-yl)-[(3R)-3-[5-[(3-methoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone is sourced from PubChem (CID 92615594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).