[(3R,4R)-1-[[5-(4-methylphenyl)furan-2-yl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

C22H30N2O2 — CID 70716676

IUPAC[(3R,4R)-1-[[5-(4-methylphenyl)furan-2-yl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
SMILESCc1ccc(-c2ccc(CN3C[C@@H](CN4CCCC4)[C@@H](CO)C3)o2)cc1
InChIInChI=1S/C22H30N2O2/c1-17-4-6-18(7-5-17)22-9-8-21(26-22)15-24-13-19(20(14-24)16-25)12-23-10-2-3-11-23/h4-9,19-20,25H,2-3,10-16H2,1H3/t19-,20-/m1/s1
InChIKeyNSTXVHKYWISFRV-WOJBJXKFSA-N
MW354.49 g/mol
LogP3.39
Rot. Bonds6

About [(3R,4R)-1-[[5-(4-methylphenyl)furan-2-yl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

[(3R,4R)-1-[[5-(4-methylphenyl)furan-2-yl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol (PubChem CID 70716676) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is [(3R,4R)-1-[[5-(4-methylphenyl)furan-2-yl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-1-[[5-(4-methylphenyl)furan-2-yl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
PubChem CID70716676
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name[(3R,4R)-1-[[5-(4-methylphenyl)furan-2-yl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
SMILESCc1ccc(-c2ccc(CN3C[C@@H](CN4CCCC4)[C@@H](CO)C3)o2)cc1
InChIInChI=1S/C22H30N2O2/c1-17-4-6-18(7-5-17)22-9-8-21(26-22)15-24-13-19(20(14-24)16-25)12-23-10-2-3-11-23/h4-9,19-20,25H,2-3,10-16H2,1H3/t19-,20-/m1/s1
InChIKeyNSTXVHKYWISFRV-WOJBJXKFSA-N
XLogP3.39
TPSA39.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[[5-(4-methylphenyl)furan-2-yl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-1-[[5-(4-methylphenyl)furan-2-yl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol (CID 70716676) is [(3R,4R)-1-[[5-(4-methylphenyl)furan-2-yl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-1-[[5-(4-methylphenyl)furan-2-yl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-1-[[5-(4-methylphenyl)furan-2-yl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol is Cc1ccc(-c2ccc(CN3C[C@@H](CN4CCCC4)[C@@H](CO)C3)o2)cc1.
What is the InChIKey of [(3R,4R)-1-[[5-(4-methylphenyl)furan-2-yl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
The InChIKey is NSTXVHKYWISFRV-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-17-4-6-18(7-5-17)22-9-8-21(26-22)15-24-13-19(20(14-24)16-25)12-23-10-2-3-11-23/h4-9,19-20,25H,2-3,10-16H2,1H3/t19-,20-/m1/s1.
What are the key properties of [(3R,4R)-1-[[5-(4-methylphenyl)furan-2-yl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
[(3R,4R)-1-[[5-(4-methylphenyl)furan-2-yl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol has a molecular weight of 354.49 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[[5-(4-methylphenyl)furan-2-yl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 70716676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).