[3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone

C28H37N3O3 — CID 110150540

IUPAC[3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone
SMILESCc1cccc(C2(C(=O)N3CCC(O)(CN4CCN(c5ccccc5)CC4)C3)CCOCC2)c1
InChIInChI=1S/C28H37N3O3/c1-23-6-5-7-24(20-23)28(11-18-34-19-12-28)26(32)31-13-10-27(33,22-31)21-29-14-16-30(17-15-29)25-8-3-2-4-9-25/h2-9,20,33H,10-19,21-22H2,1H3
InChIKeyCRZSUTXUTUDUBW-UHFFFAOYSA-N
MW463.62 g/mol
LogP2.83
Rot. Bonds5

About [3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone

[3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone (PubChem CID 110150540) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is [3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone.

Molecular Properties

Compound Name[3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone
PubChem CID110150540
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC Name[3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone
SMILESCc1cccc(C2(C(=O)N3CCC(O)(CN4CCN(c5ccccc5)CC4)C3)CCOCC2)c1
InChIInChI=1S/C28H37N3O3/c1-23-6-5-7-24(20-23)28(11-18-34-19-12-28)26(32)31-13-10-27(33,22-31)21-29-14-16-30(17-15-29)25-8-3-2-4-9-25/h2-9,20,33H,10-19,21-22H2,1H3
InChIKeyCRZSUTXUTUDUBW-UHFFFAOYSA-N
XLogP2.83
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(1-phenylcyclopentyl)methanone
CID 124990656
(5R)-2-[4-(3-methylphenyl)oxane-4-carbonyl]-9-phenyl-6-oxa-2,9-diazaspiro[4.5]decan-8-one
CID 124970717
[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 127248040
[(3R)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 124944302
1-[1-(3-methylphenyl)cyclopropanecarbonyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168328
[4-(2,4-dimethylphenyl)piperazin-1-yl]-(4-phenyloxan-4-yl)methanone
CID 53369928
[1-(2-fluorophenyl)cyclopropyl]-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 125003959
2-hydroxy-1-[(4R)-4-hydroxy-4-[(4-phenylpiperazin-1-yl)methyl]azepan-1-yl]ethanone
CID 124999720
4-(3-methylphenyl)-N-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]oxane-4-carboxamide
CID 92614110
[3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(3-pyrimidin-2-yloxyphenyl)methanone
CID 110150685
2-fluoro-N-[1-[(3R)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]benzamide
CID 129455156
[1-(3-chlorophenyl)cyclopropyl]-(4-phenylpiperazin-1-yl)methanone
CID 110436800

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone?
The IUPAC name of [3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone (CID 110150540) is [3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone.
What is the SMILES notation for [3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone?
The canonical SMILES for [3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone is Cc1cccc(C2(C(=O)N3CCC(O)(CN4CCN(c5ccccc5)CC4)C3)CCOCC2)c1.
What is the InChIKey of [3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone?
The InChIKey is CRZSUTXUTUDUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-23-6-5-7-24(20-23)28(11-18-34-19-12-28)26(32)31-13-10-27(33,22-31)21-29-14-16-30(17-15-29)25-8-3-2-4-9-25/h2-9,20,33H,10-19,21-22H2,1H3.
What are the key properties of [3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone?
[3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone has a molecular weight of 463.62 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone is sourced from PubChem (CID 110150540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).