(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-(4-methylpiperazin-1-yl)-4-phenylpiperidin-4-ol

C22H35N3O3 — CID 171908401

IUPAC(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-(4-methylpiperazin-1-yl)-4-phenylpiperidin-4-ol
SMILESCN1CCN([C@@H]2CN(CCC3OCCCO3)CC[C@]2(O)c2ccccc2)CC1
InChIInChI=1S/C22H35N3O3/c1-23-12-14-25(15-13-23)20-18-24(10-8-21-27-16-5-17-28-21)11-9-22(20,26)19-6-3-2-4-7-19/h2-4,6-7,20-21,26H,5,8-18H2,1H3/t20-,22+/m1/s1
InChIKeyUSQPUTCKSXMSIS-IRLDBZIGSA-N
MW389.54 g/mol
LogP1.35
Rot. Bonds5

About (3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-(4-methylpiperazin-1-yl)-4-phenylpiperidin-4-ol

(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-(4-methylpiperazin-1-yl)-4-phenylpiperidin-4-ol (PubChem CID 171908401) has the molecular formula C22H35N3O3 and a molecular weight of 389.54 g/mol. Its IUPAC name is (3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-(4-methylpiperazin-1-yl)-4-phenylpiperidin-4-ol.

Molecular Properties

Compound Name(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-(4-methylpiperazin-1-yl)-4-phenylpiperidin-4-ol
PubChem CID171908401
Molecular FormulaC22H35N3O3
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC Name(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-(4-methylpiperazin-1-yl)-4-phenylpiperidin-4-ol
SMILESCN1CCN([C@@H]2CN(CCC3OCCCO3)CC[C@]2(O)c2ccccc2)CC1
InChIInChI=1S/C22H35N3O3/c1-23-12-14-25(15-13-23)20-18-24(10-8-21-27-16-5-17-28-21)11-9-22(20,26)19-6-3-2-4-7-19/h2-4,6-7,20-21,26H,5,8-18H2,1H3/t20-,22+/m1/s1
InChIKeyUSQPUTCKSXMSIS-IRLDBZIGSA-N
XLogP1.35
TPSA48.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-(4-methylpiperazin-1-yl)-4-phenylpiperidin-4-ol with MolForge

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Related Compounds

2-[2-(1,3-dioxan-2-yl)ethyl]-1,3-dihydroisoindole
CID 66474126
N-[(3R,4R)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-hydroxy-4-phenylpiperidin-4-yl]pyridine-4-carboxamide
CID 171907839
N-[(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-hydroxy-4-phenylpiperidin-4-yl]cyclopent-3-ene-1-carboxamide
CID 171908227
1-[(3R,4S)-4-hydroxy-3-morpholin-4-yl-4-phenylpiperidin-1-yl]ethanone
CID 169412914
1-(4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl)-2-methoxyethanone
CID 156601705
1-phenyl-2-pyrrolidin-1-ylcyclopentan-1-ol
CID 20569063
N-[3-[1-[2-(1,3-dioxan-2-yl)ethyl]-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide
CID 23000941
N-[3-[(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide
CID 21355976
3-ethyl-1-methyl-4-phenylpiperidin-4-ol
CID 2838203
(4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl)-thiophen-3-ylmethanone
CID 156601702
3-(2-fluorophenyl)-1-methyl-4-phenylpiperidin-4-ol
CID 13469603
(3S,4S)-3-(2-fluorophenyl)-1-methyl-4-phenylpiperidin-4-ol
CID 54168039

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-(4-methylpiperazin-1-yl)-4-phenylpiperidin-4-ol?
The IUPAC name of (3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-(4-methylpiperazin-1-yl)-4-phenylpiperidin-4-ol (CID 171908401) is (3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-(4-methylpiperazin-1-yl)-4-phenylpiperidin-4-ol.
What is the SMILES notation for (3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-(4-methylpiperazin-1-yl)-4-phenylpiperidin-4-ol?
The canonical SMILES for (3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-(4-methylpiperazin-1-yl)-4-phenylpiperidin-4-ol is CN1CCN([C@@H]2CN(CCC3OCCCO3)CC[C@]2(O)c2ccccc2)CC1.
What is the InChIKey of (3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-(4-methylpiperazin-1-yl)-4-phenylpiperidin-4-ol?
The InChIKey is USQPUTCKSXMSIS-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H35N3O3/c1-23-12-14-25(15-13-23)20-18-24(10-8-21-27-16-5-17-28-21)11-9-22(20,26)19-6-3-2-4-7-19/h2-4,6-7,20-21,26H,5,8-18H2,1H3/t20-,22+/m1/s1.
What are the key properties of (3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-(4-methylpiperazin-1-yl)-4-phenylpiperidin-4-ol?
(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-(4-methylpiperazin-1-yl)-4-phenylpiperidin-4-ol has a molecular weight of 389.54 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-(4-methylpiperazin-1-yl)-4-phenylpiperidin-4-ol is sourced from PubChem (CID 171908401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).