methyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate

C29H30N2O2 — CID 71455850

IUPACmethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H30N2O2/c1-33-27(32)28(24-11-5-2-6-12-24)17-20-31(21-18-28)22-19-29(23-30,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-16H,17-22H2,1H3
InChIKeyPTTHINUSKBXVQQ-UHFFFAOYSA-N
MW438.57 g/mol
LogP5.09
Rot. Bonds7

About methyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate

methyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate (PubChem CID 71455850) has the molecular formula C29H30N2O2 and a molecular weight of 438.57 g/mol. Its IUPAC name is methyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate
PubChem CID71455850
Molecular FormulaC29H30N2O2
Molecular Weight438.57 g/mol
Exact Mass438.23
IUPAC Namemethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H30N2O2/c1-33-27(32)28(24-11-5-2-6-12-24)17-20-31(21-18-28)22-19-29(23-30,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-16H,17-22H2,1H3
InChIKeyPTTHINUSKBXVQQ-UHFFFAOYSA-N
XLogP5.09
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate?
The IUPAC name of methyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate (CID 71455850) is methyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for methyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate is COC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of methyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate?
The InChIKey is PTTHINUSKBXVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O2/c1-33-27(32)28(24-11-5-2-6-12-24)17-20-31(21-18-28)22-19-29(23-30,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-16H,17-22H2,1H3.
What are the key properties of methyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate?
methyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate has a molecular weight of 438.57 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 71455850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).