[(3R,4R)-1-[(6-chloroquinolin-2-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

C21H28ClN3O — CID 70741929

IUPAC[(3R,4R)-1-[(6-chloroquinolin-2-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
SMILESOC[C@H]1CN(Cc2ccc3cc(Cl)ccc3n2)C[C@H]1CN1CCCCC1
InChIInChI=1S/C21H28ClN3O/c22-19-5-7-21-16(10-19)4-6-20(23-21)14-25-12-17(18(13-25)15-26)11-24-8-2-1-3-9-24/h4-7,10,17-18,26H,1-3,8-9,11-15H2/t17-,18-/m1/s1
InChIKeyOVZVQSNQEQSVDS-QZTJIDSGSA-N
MW373.93 g/mol
LogP3.41
Rot. Bonds5

About [(3R,4R)-1-[(6-chloroquinolin-2-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

[(3R,4R)-1-[(6-chloroquinolin-2-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol (PubChem CID 70741929) has the molecular formula C21H28ClN3O and a molecular weight of 373.93 g/mol. Its IUPAC name is [(3R,4R)-1-[(6-chloroquinolin-2-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-1-[(6-chloroquinolin-2-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
PubChem CID70741929
Molecular FormulaC21H28ClN3O
Molecular Weight373.93 g/mol
Exact Mass373.19
IUPAC Name[(3R,4R)-1-[(6-chloroquinolin-2-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
SMILESOC[C@H]1CN(Cc2ccc3cc(Cl)ccc3n2)C[C@H]1CN1CCCCC1
InChIInChI=1S/C21H28ClN3O/c22-19-5-7-21-16(10-19)4-6-20(23-21)14-25-12-17(18(13-25)15-26)11-24-8-2-1-3-9-24/h4-7,10,17-18,26H,1-3,8-9,11-15H2/t17-,18-/m1/s1
InChIKeyOVZVQSNQEQSVDS-QZTJIDSGSA-N
XLogP3.41
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.93
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[(6-chloroquinolin-2-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-1-[(6-chloroquinolin-2-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol (CID 70741929) is [(3R,4R)-1-[(6-chloroquinolin-2-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-1-[(6-chloroquinolin-2-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-1-[(6-chloroquinolin-2-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol is OC[C@H]1CN(Cc2ccc3cc(Cl)ccc3n2)C[C@H]1CN1CCCCC1.
What is the InChIKey of [(3R,4R)-1-[(6-chloroquinolin-2-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
The InChIKey is OVZVQSNQEQSVDS-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H28ClN3O/c22-19-5-7-21-16(10-19)4-6-20(23-21)14-25-12-17(18(13-25)15-26)11-24-8-2-1-3-9-24/h4-7,10,17-18,26H,1-3,8-9,11-15H2/t17-,18-/m1/s1.
What are the key properties of [(3R,4R)-1-[(6-chloroquinolin-2-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
[(3R,4R)-1-[(6-chloroquinolin-2-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol has a molecular weight of 373.93 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[(6-chloroquinolin-2-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 70741929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).