(3S)-1-[2-(methoxymethyl)-4-[(2R)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;dihydrochloride

C17H29Cl2N3O2 — CID 53385376

IUPAC(3S)-1-[2-(methoxymethyl)-4-[(2R)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;dihydrochloride
SMILESCOCc1cc(N2CCNC[C@H]2C)ccc1N1CC[C@H](O)C1.Cl.Cl
InChIInChI=1S/C17H27N3O2.2ClH/c1-13-10-18-6-8-20(13)15-3-4-17(14(9-15)12-22-2)19-7-5-16(21)11-19;;/h3-4,9,13,16,18,21H,5-8,10-12H2,1-2H3;2*1H/t13-,16+;;/m1../s1
InChIKeySBOTUBOZIKRCOD-QUHUPCLFSA-N
MW378.34 g/mol
LogP2.05
Rot. Bonds4

About (3S)-1-[2-(methoxymethyl)-4-[(2R)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;dihydrochloride

(3S)-1-[2-(methoxymethyl)-4-[(2R)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;dihydrochloride (PubChem CID 53385376) has the molecular formula C17H29Cl2N3O2 and a molecular weight of 378.34 g/mol. Its IUPAC name is (3S)-1-[2-(methoxymethyl)-4-[(2R)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;dihydrochloride.

Molecular Properties

Compound Name(3S)-1-[2-(methoxymethyl)-4-[(2R)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;dihydrochloride
PubChem CID53385376
Molecular FormulaC17H29Cl2N3O2
Molecular Weight378.34 g/mol
Exact Mass377.16
IUPAC Name(3S)-1-[2-(methoxymethyl)-4-[(2R)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;dihydrochloride
SMILESCOCc1cc(N2CCNC[C@H]2C)ccc1N1CC[C@H](O)C1.Cl.Cl
InChIInChI=1S/C17H27N3O2.2ClH/c1-13-10-18-6-8-20(13)15-3-4-17(14(9-15)12-22-2)19-7-5-16(21)11-19;;/h3-4,9,13,16,18,21H,5-8,10-12H2,1-2H3;2*1H/t13-,16+;;/m1../s1
InChIKeySBOTUBOZIKRCOD-QUHUPCLFSA-N
XLogP2.05
TPSA47.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(5-Amino-2-(4-methylpiperazin-1-yl)phenyl)methanol
CID 36995517
3-[3-(Cyclohexyloxymethyl)anilino]propan-1-ol
CID 75426123
(3R)-1-[2-methyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;hydrochloride
CID 56588434
1-(4-Amino-5-fluoro-2-methylanilino)-3-phenylmethoxypropan-2-ol
CID 123848529
(2R)-1-(4-amino-5-fluoro-2-methylanilino)-3-phenylmethoxypropan-2-ol
CID 156144516
tert-butyl (3R)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(methoxymethyl)phenyl]-3-methylpiperazine-1-carboxylate
CID 53385362
tert-butyl (3R)-4-[4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(methoxymethyl)phenyl]-3-methylpiperazine-1-carboxylate
CID 53385393
tert-butyl (3S)-4-[4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(methoxymethyl)phenyl]-3-methylpiperazine-1-carboxylate
CID 53385421
tert-butyl (3S)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(methoxymethyl)phenyl]-3-methylpiperazine-1-carboxylate
CID 53385422
(3S)-1-[2-methyl-4-[(2R)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;hydrochloride
CID 56588405
(3R)-1-[2-methyl-4-[(2R)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;hydrochloride
CID 56588407
(3S)-1-[2-methyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;hydrochloride
CID 56588420

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(methoxymethyl)-4-[(2R)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;dihydrochloride?
The IUPAC name of (3S)-1-[2-(methoxymethyl)-4-[(2R)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;dihydrochloride (CID 53385376) is (3S)-1-[2-(methoxymethyl)-4-[(2R)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;dihydrochloride.
What is the SMILES notation for (3S)-1-[2-(methoxymethyl)-4-[(2R)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;dihydrochloride?
The canonical SMILES for (3S)-1-[2-(methoxymethyl)-4-[(2R)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;dihydrochloride is COCc1cc(N2CCNC[C@H]2C)ccc1N1CC[C@H](O)C1.Cl.Cl.
What is the InChIKey of (3S)-1-[2-(methoxymethyl)-4-[(2R)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;dihydrochloride?
The InChIKey is SBOTUBOZIKRCOD-QUHUPCLFSA-N. The full InChI is InChI=1S/C17H27N3O2.2ClH/c1-13-10-18-6-8-20(13)15-3-4-17(14(9-15)12-22-2)19-7-5-16(21)11-19;;/h3-4,9,13,16,18,21H,5-8,10-12H2,1-2H3;2*1H/t13-,16+;;/m1../s1.
What are the key properties of (3S)-1-[2-(methoxymethyl)-4-[(2R)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;dihydrochloride?
(3S)-1-[2-(methoxymethyl)-4-[(2R)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;dihydrochloride has a molecular weight of 378.34 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(methoxymethyl)-4-[(2R)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;dihydrochloride is sourced from PubChem (CID 53385376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).