2-[[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]benzoic acid

C21H33N3O3 — CID 72837100

IUPAC2-[[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]benzoic acid
SMILESCN1CCN([C@H]2CCN(Cc3ccccc3C(=O)O)C[C@H]2CCCO)CC1
InChIInChI=1S/C21H33N3O3/c1-22-10-12-24(13-11-22)20-8-9-23(16-18(20)6-4-14-25)15-17-5-2-3-7-19(17)21(26)27/h2-3,5,7,18,20,25H,4,6,8-16H2,1H3,(H,26,27)/t18-,20+/m1/s1
InChIKeyKRQPPCNHOHRNCU-QUCCMNQESA-N
MW375.51 g/mol
LogP1.60
Rot. Bonds7

About 2-[[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]benzoic acid

2-[[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]benzoic acid (PubChem CID 72837100) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is 2-[[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]benzoic acid
PubChem CID72837100
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name2-[[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]benzoic acid
SMILESCN1CCN([C@H]2CCN(Cc3ccccc3C(=O)O)C[C@H]2CCCO)CC1
InChIInChI=1S/C21H33N3O3/c1-22-10-12-24(13-11-22)20-8-9-23(16-18(20)6-4-14-25)15-17-5-2-3-7-19(17)21(26)27/h2-3,5,7,18,20,25H,4,6,8-16H2,1H3,(H,26,27)/t18-,20+/m1/s1
InChIKeyKRQPPCNHOHRNCU-QUCCMNQESA-N
XLogP1.60
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

1-[4-[[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]ethanone
CID 72842287
2-[[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]benzoic acid
CID 56711504
3-[(3S,4R)-1-[(1-methylindol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
CID 133137990
3-[(3S,4R)-1-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
CID 133115109
[2-(dimethylamino)phenyl]-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72932736
3-[(3R,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
CID 72880230
2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzoic acid
CID 81199224
3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 118760522
[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(4-methylphenyl)methanone
CID 133109723
2-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-N-methylpyridine-3-carboxamide
CID 72862830
(2,3-difluoro-4-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72917357
[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone
CID 72903051

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]benzoic acid (CID 72837100) is 2-[[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]benzoic acid is CN1CCN([C@H]2CCN(Cc3ccccc3C(=O)O)C[C@H]2CCCO)CC1.
What is the InChIKey of 2-[[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is KRQPPCNHOHRNCU-QUCCMNQESA-N. The full InChI is InChI=1S/C21H33N3O3/c1-22-10-12-24(13-11-22)20-8-9-23(16-18(20)6-4-14-25)15-17-5-2-3-7-19(17)21(26)27/h2-3,5,7,18,20,25H,4,6,8-16H2,1H3,(H,26,27)/t18-,20+/m1/s1.
What are the key properties of 2-[[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]benzoic acid?
2-[[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]benzoic acid has a molecular weight of 375.51 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 72837100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).