methyl (4S)-5-[4-anilino-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-4-methyl-5-oxopentanoate

C29H34N2O3 — CID 146648671

IUPACmethyl (4S)-5-[4-anilino-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-4-methyl-5-oxopentanoate
SMILESCOC(=O)CC[C@H](C)C(=O)C1(Nc2ccccc2)CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C29H34N2O3/c1-22(15-16-27(32)34-2)28(33)29(30-25-12-4-3-5-13-25)17-19-31(20-18-29)21-24-11-8-10-23-9-6-7-14-26(23)24/h3-14,22,30H,15-21H2,1-2H3/t22-/m0/s1
InChIKeyHJTDXTNTRBQRSH-QFIPXVFZSA-N
MW458.60 g/mol
LogP5.44
Rot. Bonds9

About methyl (4S)-5-[4-anilino-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-4-methyl-5-oxopentanoate

methyl (4S)-5-[4-anilino-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-4-methyl-5-oxopentanoate (PubChem CID 146648671) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is methyl (4S)-5-[4-anilino-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-4-methyl-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (4S)-5-[4-anilino-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-4-methyl-5-oxopentanoate
PubChem CID146648671
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Namemethyl (4S)-5-[4-anilino-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-4-methyl-5-oxopentanoate
SMILESCOC(=O)CC[C@H](C)C(=O)C1(Nc2ccccc2)CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C29H34N2O3/c1-22(15-16-27(32)34-2)28(33)29(30-25-12-4-3-5-13-25)17-19-31(20-18-29)21-24-11-8-10-23-9-6-7-14-26(23)24/h3-14,22,30H,15-21H2,1-2H3/t22-/m0/s1
InChIKeyHJTDXTNTRBQRSH-QFIPXVFZSA-N
XLogP5.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-5-[4-anilino-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-4-methyl-5-oxopentanoate?
The IUPAC name of methyl (4S)-5-[4-anilino-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-4-methyl-5-oxopentanoate (CID 146648671) is methyl (4S)-5-[4-anilino-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-4-methyl-5-oxopentanoate.
What is the SMILES notation for methyl (4S)-5-[4-anilino-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-4-methyl-5-oxopentanoate?
The canonical SMILES for methyl (4S)-5-[4-anilino-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-4-methyl-5-oxopentanoate is COC(=O)CC[C@H](C)C(=O)C1(Nc2ccccc2)CCN(Cc2cccc3ccccc23)CC1.
What is the InChIKey of methyl (4S)-5-[4-anilino-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-4-methyl-5-oxopentanoate?
The InChIKey is HJTDXTNTRBQRSH-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-22(15-16-27(32)34-2)28(33)29(30-25-12-4-3-5-13-25)17-19-31(20-18-29)21-24-11-8-10-23-9-6-7-14-26(23)24/h3-14,22,30H,15-21H2,1-2H3/t22-/m0/s1.
What are the key properties of methyl (4S)-5-[4-anilino-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-4-methyl-5-oxopentanoate?
methyl (4S)-5-[4-anilino-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-4-methyl-5-oxopentanoate has a molecular weight of 458.60 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-5-[4-anilino-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-4-methyl-5-oxopentanoate is sourced from PubChem (CID 146648671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).