azepan-1-yl-[(3R)-1-[(1,5-dimethyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl]methanone

C24H34N4O — CID 93242499

IUPACazepan-1-yl-[(3R)-1-[(1,5-dimethyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl]methanone
SMILESCc1c(CN2CCC[C@@H](C(=O)N3CCCCCC3)C2)c(-c2ccccc2)nn1C
InChIInChI=1S/C24H34N4O/c1-19-22(23(25-26(19)2)20-11-6-5-7-12-20)18-27-14-10-13-21(17-27)24(29)28-15-8-3-4-9-16-28/h5-7,11-12,21H,3-4,8-10,13-18H2,1-2H3/t21-/m1/s1
InChIKeyNKHOOLLQQADHQH-OAQYLSRUSA-N
MW394.56 g/mol
LogP4.01
Rot. Bonds4

About azepan-1-yl-[(3R)-1-[(1,5-dimethyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl]methanone

azepan-1-yl-[(3R)-1-[(1,5-dimethyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl]methanone (PubChem CID 93242499) has the molecular formula C24H34N4O and a molecular weight of 394.56 g/mol. Its IUPAC name is azepan-1-yl-[(3R)-1-[(1,5-dimethyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[(3R)-1-[(1,5-dimethyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl]methanone
PubChem CID93242499
Molecular FormulaC24H34N4O
Molecular Weight394.56 g/mol
Exact Mass394.27
IUPAC Nameazepan-1-yl-[(3R)-1-[(1,5-dimethyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl]methanone
SMILESCc1c(CN2CCC[C@@H](C(=O)N3CCCCCC3)C2)c(-c2ccccc2)nn1C
InChIInChI=1S/C24H34N4O/c1-19-22(23(25-26(19)2)20-11-6-5-7-12-20)18-27-14-10-13-21(17-27)24(29)28-15-8-3-4-9-16-28/h5-7,11-12,21H,3-4,8-10,13-18H2,1-2H3/t21-/m1/s1
InChIKeyNKHOOLLQQADHQH-OAQYLSRUSA-N
XLogP4.01
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze azepan-1-yl-[(3R)-1-[(1,5-dimethyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl]methanone with MolForge

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Related Compounds

[(3R)-1-benzylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 756196
azepan-1-yl-[(3R)-1-benzylpiperidin-3-yl]methanone
CID 756185
[1-[(4-methylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 2930824
azepan-1-yl-[1-(pyridin-2-ylmethyl)piperidin-3-yl]methanone
CID 5116844
azepan-1-yl-[1-(3-phenylpropyl)piperidin-3-yl]methanone
CID 2930874
[(3R)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 124813623
(4-benzylpiperazin-1-yl)-[(3R)-1-[(2,6-dichlorophenyl)methyl]piperidin-3-yl]methanone
CID 93491661
azepan-1-yl-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methanone
CID 756318
(1-benzylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone
CID 67294243
(1-benzylpiperidin-3-yl)-piperazin-1-ylmethanone
CID 119915515
(3R)-1-[(3R)-1-benzylpiperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 124778099
ethyl 4-[1-[(2,6-dichlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate
CID 43920595

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[(3R)-1-[(1,5-dimethyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl]methanone?
The IUPAC name of azepan-1-yl-[(3R)-1-[(1,5-dimethyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl]methanone (CID 93242499) is azepan-1-yl-[(3R)-1-[(1,5-dimethyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[(3R)-1-[(1,5-dimethyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[(3R)-1-[(1,5-dimethyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl]methanone is Cc1c(CN2CCC[C@@H](C(=O)N3CCCCCC3)C2)c(-c2ccccc2)nn1C.
What is the InChIKey of azepan-1-yl-[(3R)-1-[(1,5-dimethyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl]methanone?
The InChIKey is NKHOOLLQQADHQH-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H34N4O/c1-19-22(23(25-26(19)2)20-11-6-5-7-12-20)18-27-14-10-13-21(17-27)24(29)28-15-8-3-4-9-16-28/h5-7,11-12,21H,3-4,8-10,13-18H2,1-2H3/t21-/m1/s1.
What are the key properties of azepan-1-yl-[(3R)-1-[(1,5-dimethyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl]methanone?
azepan-1-yl-[(3R)-1-[(1,5-dimethyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl]methanone has a molecular weight of 394.56 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[(3R)-1-[(1,5-dimethyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 93242499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).