[(2S,4R)-1-(1-benzylpiperidin-4-yl)-4-hydroxypyrrolidin-2-yl]-(4-propylpiperazin-1-yl)methanone

C24H38N4O2 — CID 163336543

IUPAC[(2S,4R)-1-(1-benzylpiperidin-4-yl)-4-hydroxypyrrolidin-2-yl]-(4-propylpiperazin-1-yl)methanone
SMILESCCCN1CCN(C(=O)[C@@H]2C[C@@H](O)CN2C2CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C24H38N4O2/c1-2-10-25-13-15-27(16-14-25)24(30)23-17-22(29)19-28(23)21-8-11-26(12-9-21)18-20-6-4-3-5-7-20/h3-7,21-23,29H,2,8-19H2,1H3/t22-,23+/m1/s1
InChIKeyKKCZHLSAODEWMY-PKTZIBPZSA-N
MW414.59 g/mol
LogP1.64
Rot. Bonds6

About [(2S,4R)-1-(1-benzylpiperidin-4-yl)-4-hydroxypyrrolidin-2-yl]-(4-propylpiperazin-1-yl)methanone

[(2S,4R)-1-(1-benzylpiperidin-4-yl)-4-hydroxypyrrolidin-2-yl]-(4-propylpiperazin-1-yl)methanone (PubChem CID 163336543) has the molecular formula C24H38N4O2 and a molecular weight of 414.59 g/mol. Its IUPAC name is [(2S,4R)-1-(1-benzylpiperidin-4-yl)-4-hydroxypyrrolidin-2-yl]-(4-propylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(2S,4R)-1-(1-benzylpiperidin-4-yl)-4-hydroxypyrrolidin-2-yl]-(4-propylpiperazin-1-yl)methanone
PubChem CID163336543
Molecular FormulaC24H38N4O2
Molecular Weight414.59 g/mol
Exact Mass414.30
IUPAC Name[(2S,4R)-1-(1-benzylpiperidin-4-yl)-4-hydroxypyrrolidin-2-yl]-(4-propylpiperazin-1-yl)methanone
SMILESCCCN1CCN(C(=O)[C@@H]2C[C@@H](O)CN2C2CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C24H38N4O2/c1-2-10-25-13-15-27(16-14-25)24(30)23-17-22(29)19-28(23)21-8-11-26(12-9-21)18-20-6-4-3-5-7-20/h3-7,21-23,29H,2,8-19H2,1H3/t22-,23+/m1/s1
InChIKeyKKCZHLSAODEWMY-PKTZIBPZSA-N
XLogP1.64
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-1-(1-benzylpiperidin-4-yl)-4-hydroxy-N-pentan-3-ylpyrrolidine-2-carboxamide
CID 155881904
(2S,4R)-1-(1-benzylpiperidin-4-yl)-4-hydroxy-N-phenylpyrrolidine-2-carboxamide
CID 155881903
(2S,4R)-1-(1-benzylpiperidin-4-yl)-N-(cyclohexylmethyl)-4-hydroxypyrrolidine-2-carboxamide
CID 155881908
(2S,4R)-1-(1-benzylpiperidin-4-yl)-4-hydroxy-N-pyridin-3-ylpyrrolidine-2-carboxamide
CID 155881522
(2S,4R)-1-(1-benzylpiperidin-4-yl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 163337313
5-(4-benzylpiperazine-1-carbonyl)-1-methylpyrrolidin-2-one
CID 110687274
methyl (2S,4R)-4-amino-1-(1-benzylpiperidin-4-yl)pyrrolidine-2-carboxylate
CID 141357307
4-benzyl-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110960598
(1S,2S,3R,4R)-3-(4-benzylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51012041
(4-benzylpiperazin-1-yl)-[1-[[4-(diethylamino)phenyl]methyl]piperidin-4-yl]methanone;oxalic acid
CID 171151350
1-(4-benzylpiperazin-1-yl)-3-(1-propylpiperidin-3-yl)propan-1-one
CID 45196701
1-(1-benzylpiperidin-4-yl)-4-butylpiperazine
CID 68897580

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-(1-benzylpiperidin-4-yl)-4-hydroxypyrrolidin-2-yl]-(4-propylpiperazin-1-yl)methanone?
The IUPAC name of [(2S,4R)-1-(1-benzylpiperidin-4-yl)-4-hydroxypyrrolidin-2-yl]-(4-propylpiperazin-1-yl)methanone (CID 163336543) is [(2S,4R)-1-(1-benzylpiperidin-4-yl)-4-hydroxypyrrolidin-2-yl]-(4-propylpiperazin-1-yl)methanone.
What is the SMILES notation for [(2S,4R)-1-(1-benzylpiperidin-4-yl)-4-hydroxypyrrolidin-2-yl]-(4-propylpiperazin-1-yl)methanone?
The canonical SMILES for [(2S,4R)-1-(1-benzylpiperidin-4-yl)-4-hydroxypyrrolidin-2-yl]-(4-propylpiperazin-1-yl)methanone is CCCN1CCN(C(=O)[C@@H]2C[C@@H](O)CN2C2CCN(Cc3ccccc3)CC2)CC1.
What is the InChIKey of [(2S,4R)-1-(1-benzylpiperidin-4-yl)-4-hydroxypyrrolidin-2-yl]-(4-propylpiperazin-1-yl)methanone?
The InChIKey is KKCZHLSAODEWMY-PKTZIBPZSA-N. The full InChI is InChI=1S/C24H38N4O2/c1-2-10-25-13-15-27(16-14-25)24(30)23-17-22(29)19-28(23)21-8-11-26(12-9-21)18-20-6-4-3-5-7-20/h3-7,21-23,29H,2,8-19H2,1H3/t22-,23+/m1/s1.
What are the key properties of [(2S,4R)-1-(1-benzylpiperidin-4-yl)-4-hydroxypyrrolidin-2-yl]-(4-propylpiperazin-1-yl)methanone?
[(2S,4R)-1-(1-benzylpiperidin-4-yl)-4-hydroxypyrrolidin-2-yl]-(4-propylpiperazin-1-yl)methanone has a molecular weight of 414.59 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-(1-benzylpiperidin-4-yl)-4-hydroxypyrrolidin-2-yl]-(4-propylpiperazin-1-yl)methanone is sourced from PubChem (CID 163336543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).