4-(1-methylpyrrolidin-2-yl)-1-[3-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]oxyphenyl]butan-1-one

C31H38N2O2 — CID 58356699

IUPAC4-(1-methylpyrrolidin-2-yl)-1-[3-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]oxyphenyl]butan-1-one
SMILESCN1CCCC1CCCC(=O)c1cccc(OC2CCN(Cc3cccc4ccccc34)CC2)c1
InChIInChI=1S/C31H38N2O2/c1-32-19-7-13-27(32)12-6-16-31(34)25-10-5-14-29(22-25)35-28-17-20-33(21-18-28)23-26-11-4-9-24-8-2-3-15-30(24)26/h2-5,8-11,14-15,22,27-28H,6-7,12-13,16-21,23H2,1H3
InChIKeyKXYFQUOBQMFQNJ-UHFFFAOYSA-N
MW470.66 g/mol
LogP6.33
Rot. Bonds9

About 4-(1-methylpyrrolidin-2-yl)-1-[3-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]oxyphenyl]butan-1-one

4-(1-methylpyrrolidin-2-yl)-1-[3-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]oxyphenyl]butan-1-one (PubChem CID 58356699) has the molecular formula C31H38N2O2 and a molecular weight of 470.66 g/mol. Its IUPAC name is 4-(1-methylpyrrolidin-2-yl)-1-[3-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]oxyphenyl]butan-1-one.

Molecular Properties

Compound Name4-(1-methylpyrrolidin-2-yl)-1-[3-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]oxyphenyl]butan-1-one
PubChem CID58356699
Molecular FormulaC31H38N2O2
Molecular Weight470.66 g/mol
Exact Mass470.29
IUPAC Name4-(1-methylpyrrolidin-2-yl)-1-[3-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]oxyphenyl]butan-1-one
SMILESCN1CCCC1CCCC(=O)c1cccc(OC2CCN(Cc3cccc4ccccc34)CC2)c1
InChIInChI=1S/C31H38N2O2/c1-32-19-7-13-27(32)12-6-16-31(34)25-10-5-14-29(22-25)35-28-17-20-33(21-18-28)23-26-11-4-9-24-8-2-3-15-30(24)26/h2-5,8-11,14-15,22,27-28H,6-7,12-13,16-21,23H2,1H3
InChIKeyKXYFQUOBQMFQNJ-UHFFFAOYSA-N
XLogP6.33
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrrolidin-2-yl)-1-[3-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]oxyphenyl]butan-1-one?
The IUPAC name of 4-(1-methylpyrrolidin-2-yl)-1-[3-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]oxyphenyl]butan-1-one (CID 58356699) is 4-(1-methylpyrrolidin-2-yl)-1-[3-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]oxyphenyl]butan-1-one.
What is the SMILES notation for 4-(1-methylpyrrolidin-2-yl)-1-[3-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]oxyphenyl]butan-1-one?
The canonical SMILES for 4-(1-methylpyrrolidin-2-yl)-1-[3-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]oxyphenyl]butan-1-one is CN1CCCC1CCCC(=O)c1cccc(OC2CCN(Cc3cccc4ccccc34)CC2)c1.
What is the InChIKey of 4-(1-methylpyrrolidin-2-yl)-1-[3-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]oxyphenyl]butan-1-one?
The InChIKey is KXYFQUOBQMFQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O2/c1-32-19-7-13-27(32)12-6-16-31(34)25-10-5-14-29(22-25)35-28-17-20-33(21-18-28)23-26-11-4-9-24-8-2-3-15-30(24)26/h2-5,8-11,14-15,22,27-28H,6-7,12-13,16-21,23H2,1H3.
What are the key properties of 4-(1-methylpyrrolidin-2-yl)-1-[3-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]oxyphenyl]butan-1-one?
4-(1-methylpyrrolidin-2-yl)-1-[3-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]oxyphenyl]butan-1-one has a molecular weight of 470.66 g/mol, XLogP of 6.33, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrrolidin-2-yl)-1-[3-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]oxyphenyl]butan-1-one is sourced from PubChem (CID 58356699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).