[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone

C19H29N3O2S — CID 72842504

IUPAC[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)N2C[C@@H](CN3CCN(C)CC3)[C@@H](CO)C2)cc1
InChIInChI=1S/C19H29N3O2S/c1-20-7-9-21(10-8-20)11-16-12-22(13-17(16)14-23)19(24)15-3-5-18(25-2)6-4-15/h3-6,16-17,23H,7-14H2,1-2H3/t16-,17-/m1/s1
InChIKeyDLIHDTWYZZONEL-IAGOWNOFSA-N
MW363.53 g/mol
LogP1.34
Rot. Bonds5

About [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone

[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone (PubChem CID 72842504) has the molecular formula C19H29N3O2S and a molecular weight of 363.53 g/mol. Its IUPAC name is [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone
PubChem CID72842504
Molecular FormulaC19H29N3O2S
Molecular Weight363.53 g/mol
Exact Mass363.20
IUPAC Name[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)N2C[C@@H](CN3CCN(C)CC3)[C@@H](CO)C2)cc1
InChIInChI=1S/C19H29N3O2S/c1-20-7-9-21(10-8-20)11-16-12-22(13-17(16)14-23)19(24)15-3-5-18(25-2)6-4-15/h3-6,16-17,23H,7-14H2,1-2H3/t16-,17-/m1/s1
InChIKeyDLIHDTWYZZONEL-IAGOWNOFSA-N
XLogP1.34
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone?
The IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone (CID 72842504) is [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone.
What is the SMILES notation for [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone?
The canonical SMILES for [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone is CSc1ccc(C(=O)N2C[C@@H](CN3CCN(C)CC3)[C@@H](CO)C2)cc1.
What is the InChIKey of [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone?
The InChIKey is DLIHDTWYZZONEL-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H29N3O2S/c1-20-7-9-21(10-8-20)11-16-12-22(13-17(16)14-23)19(24)15-3-5-18(25-2)6-4-15/h3-6,16-17,23H,7-14H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone?
[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone has a molecular weight of 363.53 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone is sourced from PubChem (CID 72842504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).