tert-butyl N-[7-(4-acetamido-2-pyridinyl)-2-methylnaphthalen-1-yl]-N-(2-cyanoprop-2-enyl)carbamate

C27H28N4O3 — CID 162526864

IUPACtert-butyl N-[7-(4-acetamido-2-pyridinyl)-2-methylnaphthalen-1-yl]-N-(2-cyanoprop-2-enyl)carbamate
SMILESC=C(C#N)CN(C(=O)OC(C)(C)C)c1c(C)ccc2ccc(-c3cc(NC(C)=O)ccn3)cc12
InChIInChI=1S/C27H28N4O3/c1-17(15-28)16-31(26(33)34-27(4,5)6)25-18(2)7-8-20-9-10-21(13-23(20)25)24-14-22(11-12-29-24)30-19(3)32/h7-14H,1,16H2,2-6H3,(H,29,30,32)
InChIKeyPAIQMWVEWMYYHZ-UHFFFAOYSA-N
MW456.55 g/mol
LogP5.99
Rot. Bonds5

About tert-butyl N-[7-(4-acetamido-2-pyridinyl)-2-methylnaphthalen-1-yl]-N-(2-cyanoprop-2-enyl)carbamate

tert-butyl N-[7-(4-acetamido-2-pyridinyl)-2-methylnaphthalen-1-yl]-N-(2-cyanoprop-2-enyl)carbamate (PubChem CID 162526864) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is tert-butyl N-[7-(4-acetamido-2-pyridinyl)-2-methylnaphthalen-1-yl]-N-(2-cyanoprop-2-enyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-(4-acetamido-2-pyridinyl)-2-methylnaphthalen-1-yl]-N-(2-cyanoprop-2-enyl)carbamate
PubChem CID162526864
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Nametert-butyl N-[7-(4-acetamido-2-pyridinyl)-2-methylnaphthalen-1-yl]-N-(2-cyanoprop-2-enyl)carbamate
SMILESC=C(C#N)CN(C(=O)OC(C)(C)C)c1c(C)ccc2ccc(-c3cc(NC(C)=O)ccn3)cc12
InChIInChI=1S/C27H28N4O3/c1-17(15-28)16-31(26(33)34-27(4,5)6)25-18(2)7-8-20-9-10-21(13-23(20)25)24-14-22(11-12-29-24)30-19(3)32/h7-14H,1,16H2,2-6H3,(H,29,30,32)
InChIKeyPAIQMWVEWMYYHZ-UHFFFAOYSA-N
XLogP5.99
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-(4-acetamido-2-pyridinyl)-2-methylnaphthalen-1-yl]-N-(2-cyanoprop-2-enyl)carbamate?
The IUPAC name of tert-butyl N-[7-(4-acetamido-2-pyridinyl)-2-methylnaphthalen-1-yl]-N-(2-cyanoprop-2-enyl)carbamate (CID 162526864) is tert-butyl N-[7-(4-acetamido-2-pyridinyl)-2-methylnaphthalen-1-yl]-N-(2-cyanoprop-2-enyl)carbamate.
What is the SMILES notation for tert-butyl N-[7-(4-acetamido-2-pyridinyl)-2-methylnaphthalen-1-yl]-N-(2-cyanoprop-2-enyl)carbamate?
The canonical SMILES for tert-butyl N-[7-(4-acetamido-2-pyridinyl)-2-methylnaphthalen-1-yl]-N-(2-cyanoprop-2-enyl)carbamate is C=C(C#N)CN(C(=O)OC(C)(C)C)c1c(C)ccc2ccc(-c3cc(NC(C)=O)ccn3)cc12.
What is the InChIKey of tert-butyl N-[7-(4-acetamido-2-pyridinyl)-2-methylnaphthalen-1-yl]-N-(2-cyanoprop-2-enyl)carbamate?
The InChIKey is PAIQMWVEWMYYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-17(15-28)16-31(26(33)34-27(4,5)6)25-18(2)7-8-20-9-10-21(13-23(20)25)24-14-22(11-12-29-24)30-19(3)32/h7-14H,1,16H2,2-6H3,(H,29,30,32).
What are the key properties of tert-butyl N-[7-(4-acetamido-2-pyridinyl)-2-methylnaphthalen-1-yl]-N-(2-cyanoprop-2-enyl)carbamate?
tert-butyl N-[7-(4-acetamido-2-pyridinyl)-2-methylnaphthalen-1-yl]-N-(2-cyanoprop-2-enyl)carbamate has a molecular weight of 456.55 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-(4-acetamido-2-pyridinyl)-2-methylnaphthalen-1-yl]-N-(2-cyanoprop-2-enyl)carbamate is sourced from PubChem (CID 162526864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).