(5S)-5-[[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-phenylmethoxy]-7-methyloctan-4-one

C30H43NO3 — CID 58176173

IUPAC(5S)-5-[[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-phenylmethoxy]-7-methyloctan-4-one
SMILESCCCC(=O)[C@H](CC(C)C)OC(c1ccccc1)c1ccc(C2CCN(CCOC)CC2)cc1
InChIInChI=1S/C30H43NO3/c1-5-9-28(32)29(22-23(2)3)34-30(26-10-7-6-8-11-26)27-14-12-24(13-15-27)25-16-18-31(19-17-25)20-21-33-4/h6-8,10-15,23,25,29-30H,5,9,16-22H2,1-4H3/t29-,30?/m0/s1
InChIKeyNTJBQPLHILOQHH-UFXYQILXSA-N
MW465.68 g/mol
LogP6.40
Rot. Bonds13

About (5S)-5-[[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-phenylmethoxy]-7-methyloctan-4-one

(5S)-5-[[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-phenylmethoxy]-7-methyloctan-4-one (PubChem CID 58176173) has the molecular formula C30H43NO3 and a molecular weight of 465.68 g/mol. Its IUPAC name is (5S)-5-[[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-phenylmethoxy]-7-methyloctan-4-one.

Molecular Properties

Compound Name(5S)-5-[[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-phenylmethoxy]-7-methyloctan-4-one
PubChem CID58176173
Molecular FormulaC30H43NO3
Molecular Weight465.68 g/mol
Exact Mass465.32
IUPAC Name(5S)-5-[[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-phenylmethoxy]-7-methyloctan-4-one
SMILESCCCC(=O)[C@H](CC(C)C)OC(c1ccccc1)c1ccc(C2CCN(CCOC)CC2)cc1
InChIInChI=1S/C30H43NO3/c1-5-9-28(32)29(22-23(2)3)34-30(26-10-7-6-8-11-26)27-14-12-24(13-15-27)25-16-18-31(19-17-25)20-21-33-4/h6-8,10-15,23,25,29-30H,5,9,16-22H2,1-4H3/t29-,30?/m0/s1
InChIKeyNTJBQPLHILOQHH-UFXYQILXSA-N
XLogP6.40
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.68
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-phenylmethoxy]-7-methyloctan-4-one?
The IUPAC name of (5S)-5-[[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-phenylmethoxy]-7-methyloctan-4-one (CID 58176173) is (5S)-5-[[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-phenylmethoxy]-7-methyloctan-4-one.
What is the SMILES notation for (5S)-5-[[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-phenylmethoxy]-7-methyloctan-4-one?
The canonical SMILES for (5S)-5-[[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-phenylmethoxy]-7-methyloctan-4-one is CCCC(=O)[C@H](CC(C)C)OC(c1ccccc1)c1ccc(C2CCN(CCOC)CC2)cc1.
What is the InChIKey of (5S)-5-[[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-phenylmethoxy]-7-methyloctan-4-one?
The InChIKey is NTJBQPLHILOQHH-UFXYQILXSA-N. The full InChI is InChI=1S/C30H43NO3/c1-5-9-28(32)29(22-23(2)3)34-30(26-10-7-6-8-11-26)27-14-12-24(13-15-27)25-16-18-31(19-17-25)20-21-33-4/h6-8,10-15,23,25,29-30H,5,9,16-22H2,1-4H3/t29-,30?/m0/s1.
What are the key properties of (5S)-5-[[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-phenylmethoxy]-7-methyloctan-4-one?
(5S)-5-[[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-phenylmethoxy]-7-methyloctan-4-one has a molecular weight of 465.68 g/mol, XLogP of 6.40, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-phenylmethoxy]-7-methyloctan-4-one is sourced from PubChem (CID 58176173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).