[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methanol

C21H35N3O — CID 70716708

IUPAC[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methanol
SMILESCC(C)c1ccc(CN2C[C@@H](CN3CCN(C)CC3)[C@@H](CO)C2)cc1
InChIInChI=1S/C21H35N3O/c1-17(2)19-6-4-18(5-7-19)12-24-14-20(21(15-24)16-25)13-23-10-8-22(3)9-11-23/h4-7,17,20-21,25H,8-16H2,1-3H3/t20-,21-/m1/s1
InChIKeyNQKOACKNVHPICZ-NHCUHLMSSA-N
MW345.53 g/mol
LogP2.10
Rot. Bonds6

About [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methanol

[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methanol (PubChem CID 70716708) has the molecular formula C21H35N3O and a molecular weight of 345.53 g/mol. Its IUPAC name is [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methanol
PubChem CID70716708
Molecular FormulaC21H35N3O
Molecular Weight345.53 g/mol
Exact Mass345.28
IUPAC Name[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methanol
SMILESCC(C)c1ccc(CN2C[C@@H](CN3CCN(C)CC3)[C@@H](CO)C2)cc1
InChIInChI=1S/C21H35N3O/c1-17(2)19-6-4-18(5-7-19)12-24-14-20(21(15-24)16-25)13-23-10-8-22(3)9-11-23/h4-7,17,20-21,25H,8-16H2,1-3H3/t20-,21-/m1/s1
InChIKeyNQKOACKNVHPICZ-NHCUHLMSSA-N
XLogP2.10
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-3,4-diol
CID 106672877
[(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol
CID 70726968
[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol
CID 70788915
1-[4-[[(3R,4S)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 70722838
[(3R,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
CID 72872412
[(3R,4R)-4-(piperidin-1-ylmethyl)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol
CID 70724361
3-fluoro-1-[(4-propan-2-ylphenyl)methyl]azetidine
CID 138715501
1-(2-chloroethyl)-4-[(4-propan-2-ylphenyl)methyl]piperazine
CID 55183481
1-methyl-4-[[4-[(2R)-3-methylbutan-2-yl]phenyl]methyl]piperazine
CID 134243219
[(3S,4S)-1-(naphthalen-2-ylmethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 133112262
1-[(4-propan-2-ylphenyl)methyl]azetidine
CID 58279197
2-[4-(dimethylamino)phenyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone
CID 72894902

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methanol (CID 70716708) is [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methanol is CC(C)c1ccc(CN2C[C@@H](CN3CCN(C)CC3)[C@@H](CO)C2)cc1.
What is the InChIKey of [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methanol?
The InChIKey is NQKOACKNVHPICZ-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H35N3O/c1-17(2)19-6-4-18(5-7-19)12-24-14-20(21(15-24)16-25)13-23-10-8-22(3)9-11-23/h4-7,17,20-21,25H,8-16H2,1-3H3/t20-,21-/m1/s1.
What are the key properties of [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methanol?
[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methanol has a molecular weight of 345.53 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 70716708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).