[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(8-methylquinolin-5-yl)methyl]pyrrolidin-3-yl]methanol

C22H32N4O — CID 72909541

IUPAC[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(8-methylquinolin-5-yl)methyl]pyrrolidin-3-yl]methanol
SMILESCc1ccc(CN2C[C@@H](CN3CCN(C)CC3)[C@@H](CO)C2)c2cccnc12
InChIInChI=1S/C22H32N4O/c1-17-5-6-18(21-4-3-7-23-22(17)21)12-26-14-19(20(15-26)16-27)13-25-10-8-24(2)9-11-25/h3-7,19-20,27H,8-16H2,1-2H3/t19-,20-/m1/s1
InChIKeyJJELMAIFUBFMMD-WOJBJXKFSA-N
MW368.52 g/mol
LogP1.83
Rot. Bonds5

About [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(8-methylquinolin-5-yl)methyl]pyrrolidin-3-yl]methanol

[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(8-methylquinolin-5-yl)methyl]pyrrolidin-3-yl]methanol (PubChem CID 72909541) has the molecular formula C22H32N4O and a molecular weight of 368.52 g/mol. Its IUPAC name is [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(8-methylquinolin-5-yl)methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(8-methylquinolin-5-yl)methyl]pyrrolidin-3-yl]methanol
PubChem CID72909541
Molecular FormulaC22H32N4O
Molecular Weight368.52 g/mol
Exact Mass368.26
IUPAC Name[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(8-methylquinolin-5-yl)methyl]pyrrolidin-3-yl]methanol
SMILESCc1ccc(CN2C[C@@H](CN3CCN(C)CC3)[C@@H](CO)C2)c2cccnc12
InChIInChI=1S/C22H32N4O/c1-17-5-6-18(21-4-3-7-23-22(17)21)12-26-14-19(20(15-26)16-27)13-25-10-8-24(2)9-11-25/h3-7,19-20,27H,8-16H2,1-2H3/t19-,20-/m1/s1
InChIKeyJJELMAIFUBFMMD-WOJBJXKFSA-N
XLogP1.83
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(8-methylquinolin-5-yl)methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(8-methylquinolin-5-yl)methyl]pyrrolidin-3-yl]methanol (CID 72909541) is [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(8-methylquinolin-5-yl)methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(8-methylquinolin-5-yl)methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(8-methylquinolin-5-yl)methyl]pyrrolidin-3-yl]methanol is Cc1ccc(CN2C[C@@H](CN3CCN(C)CC3)[C@@H](CO)C2)c2cccnc12.
What is the InChIKey of [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(8-methylquinolin-5-yl)methyl]pyrrolidin-3-yl]methanol?
The InChIKey is JJELMAIFUBFMMD-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H32N4O/c1-17-5-6-18(21-4-3-7-23-22(17)21)12-26-14-19(20(15-26)16-27)13-25-10-8-24(2)9-11-25/h3-7,19-20,27H,8-16H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(8-methylquinolin-5-yl)methyl]pyrrolidin-3-yl]methanol?
[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(8-methylquinolin-5-yl)methyl]pyrrolidin-3-yl]methanol has a molecular weight of 368.52 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(8-methylquinolin-5-yl)methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 72909541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).