5-(2-phenylmethoxyethyl)-7-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

C22H32N4O — CID 131647854

IUPAC5-(2-phenylmethoxyethyl)-7-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESc1ccc(COCCN2Cc3ccnn3CC(CN3CCCCC3)C2)cc1
InChIInChI=1S/C22H32N4O/c1-3-7-20(8-4-1)19-27-14-13-25-16-21(15-24-11-5-2-6-12-24)17-26-22(18-25)9-10-23-26/h1,3-4,7-10,21H,2,5-6,11-19H2
InChIKeyNLZYRBQVRJBRDA-UHFFFAOYSA-N
MW368.53 g/mol
LogP3.02
Rot. Bonds7

About 5-(2-phenylmethoxyethyl)-7-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

5-(2-phenylmethoxyethyl)-7-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (PubChem CID 131647854) has the molecular formula C22H32N4O and a molecular weight of 368.53 g/mol. Its IUPAC name is 5-(2-phenylmethoxyethyl)-7-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name5-(2-phenylmethoxyethyl)-7-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
PubChem CID131647854
Molecular FormulaC22H32N4O
Molecular Weight368.53 g/mol
Exact Mass368.26
IUPAC Name5-(2-phenylmethoxyethyl)-7-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESc1ccc(COCCN2Cc3ccnn3CC(CN3CCCCC3)C2)cc1
InChIInChI=1S/C22H32N4O/c1-3-7-20(8-4-1)19-27-14-13-25-16-21(15-24-11-5-2-6-12-24)17-26-22(18-25)9-10-23-26/h1,3-4,7-10,21H,2,5-6,11-19H2
InChIKeyNLZYRBQVRJBRDA-UHFFFAOYSA-N
XLogP3.02
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(7R)-5-(2-phenylmethoxyethyl)-7-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 124913707
(7R)-5-[(3,4-difluorophenyl)methyl]-7-(pyrrolidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 124781866
(7R)-7-(methoxymethyl)-5-(2-phenylmethoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 124796899
5-(2-phenylmethoxyethyl)-7-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 133137057
morpholin-4-yl-[5-(2-phenylmethoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]methanone
CID 131654610
1-[2-[(4-benzylphenyl)methoxy]ethyl]pyrrolidine
CID 10732658
6-(methoxymethyl)-8-(2-phenylmethoxyethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 131642905
(7R)-N,N-dimethyl-5-(2-phenylmethoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-7-carboxamide
CID 124805243
1,4-bis(2-phenylmethoxyethyl)piperazine
CID 2973061
7-(pyrrolidin-1-ylmethyl)-5-(quinolin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
CID 155852240
N,N-dimethyl-2-[(7S)-5-(2-phenylmethoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]acetamide
CID 124810265
5-[(2,5-dimethylpyrazol-3-yl)methyl]-7-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155839991

Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylmethoxyethyl)-7-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of 5-(2-phenylmethoxyethyl)-7-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (CID 131647854) is 5-(2-phenylmethoxyethyl)-7-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 5-(2-phenylmethoxyethyl)-7-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 5-(2-phenylmethoxyethyl)-7-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is c1ccc(COCCN2Cc3ccnn3CC(CN3CCCCC3)C2)cc1.
What is the InChIKey of 5-(2-phenylmethoxyethyl)-7-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The InChIKey is NLZYRBQVRJBRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O/c1-3-7-20(8-4-1)19-27-14-13-25-16-21(15-24-11-5-2-6-12-24)17-26-22(18-25)9-10-23-26/h1,3-4,7-10,21H,2,5-6,11-19H2.
What are the key properties of 5-(2-phenylmethoxyethyl)-7-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
5-(2-phenylmethoxyethyl)-7-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine has a molecular weight of 368.53 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylmethoxyethyl)-7-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 131647854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).