[(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone

C19H25N3O2 — CID 100627414

IUPAC[(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone
SMILESC[C@H](O)CN1CCN(C(=O)c2ccc(-c3ccccc3)[nH]2)[C@H](C)C1
InChIInChI=1S/C19H25N3O2/c1-14-12-21(13-15(2)23)10-11-22(14)19(24)18-9-8-17(20-18)16-6-4-3-5-7-16/h3-9,14-15,20,23H,10-13H2,1-2H3/t14-,15+/m1/s1
InChIKeyCCQRXFNJYCDKLR-CABCVRRESA-N
MW327.43 g/mol
LogP2.21
Rot. Bonds4

About [(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone

[(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone (PubChem CID 100627414) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is [(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone
PubChem CID100627414
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name[(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone
SMILESC[C@H](O)CN1CCN(C(=O)c2ccc(-c3ccccc3)[nH]2)[C@H](C)C1
InChIInChI=1S/C19H25N3O2/c1-14-12-21(13-15(2)23)10-11-22(14)19(24)18-9-8-17(20-18)16-6-4-3-5-7-16/h3-9,14-15,20,23H,10-13H2,1-2H3/t14-,15+/m1/s1
InChIKeyCCQRXFNJYCDKLR-CABCVRRESA-N
XLogP2.21
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone?
The IUPAC name of [(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone (CID 100627414) is [(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone?
The canonical SMILES for [(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone is C[C@H](O)CN1CCN(C(=O)c2ccc(-c3ccccc3)[nH]2)[C@H](C)C1.
What is the InChIKey of [(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone?
The InChIKey is CCQRXFNJYCDKLR-CABCVRRESA-N. The full InChI is InChI=1S/C19H25N3O2/c1-14-12-21(13-15(2)23)10-11-22(14)19(24)18-9-8-17(20-18)16-6-4-3-5-7-16/h3-9,14-15,20,23H,10-13H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of [(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone?
[(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone has a molecular weight of 327.43 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 100627414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).