methyl N-benzyl-N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate

C30H33N5O3 — CID 10255815

IUPACmethyl N-benzyl-N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate
SMILESCOC(=O)N(Cc1ccccc1)C(CC(=O)N1CCN(C(C#N)c2cccnc2C)CC1)c1ccccc1
InChIInChI=1S/C30H33N5O3/c1-23-26(14-9-15-32-23)28(21-31)33-16-18-34(19-17-33)29(36)20-27(25-12-7-4-8-13-25)35(30(37)38-2)22-24-10-5-3-6-11-24/h3-15,27-28H,16-20,22H2,1-2H3
InChIKeyUDXSGFBYAPASTK-UHFFFAOYSA-N
MW511.63 g/mol
LogP4.50
Rot. Bonds8

About methyl N-benzyl-N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate

methyl N-benzyl-N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate (PubChem CID 10255815) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is methyl N-benzyl-N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate.

Molecular Properties

Compound Namemethyl N-benzyl-N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate
PubChem CID10255815
Molecular FormulaC30H33N5O3
Molecular Weight511.63 g/mol
Exact Mass511.26
IUPAC Namemethyl N-benzyl-N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate
SMILESCOC(=O)N(Cc1ccccc1)C(CC(=O)N1CCN(C(C#N)c2cccnc2C)CC1)c1ccccc1
InChIInChI=1S/C30H33N5O3/c1-23-26(14-9-15-32-23)28(21-31)33-16-18-34(19-17-33)29(36)20-27(25-12-7-4-8-13-25)35(30(37)38-2)22-24-10-5-3-6-11-24/h3-15,27-28H,16-20,22H2,1-2H3
InChIKeyUDXSGFBYAPASTK-UHFFFAOYSA-N
XLogP4.50
TPSA89.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-benzyl-N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate?
The IUPAC name of methyl N-benzyl-N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate (CID 10255815) is methyl N-benzyl-N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate.
What is the SMILES notation for methyl N-benzyl-N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate?
The canonical SMILES for methyl N-benzyl-N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate is COC(=O)N(Cc1ccccc1)C(CC(=O)N1CCN(C(C#N)c2cccnc2C)CC1)c1ccccc1.
What is the InChIKey of methyl N-benzyl-N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate?
The InChIKey is UDXSGFBYAPASTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-23-26(14-9-15-32-23)28(21-31)33-16-18-34(19-17-33)29(36)20-27(25-12-7-4-8-13-25)35(30(37)38-2)22-24-10-5-3-6-11-24/h3-15,27-28H,16-20,22H2,1-2H3.
What are the key properties of methyl N-benzyl-N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate?
methyl N-benzyl-N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate has a molecular weight of 511.63 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-benzyl-N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate is sourced from PubChem (CID 10255815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).