N-(3-cyano-5-morpholin-4-ylphenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide

C29H30N4O5 — CID 24966100

IUPACN-(3-cyano-5-morpholin-4-ylphenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
SMILESN#Cc1cc(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(N2CCOCC2)c1
InChIInChI=1S/C29H30N4O5/c30-20-21-17-22(19-23(18-21)33-10-14-37-15-11-33)31-29(35)28(34)26-5-6-27(25-4-2-1-3-24(25)26)38-16-9-32-7-12-36-13-8-32/h1-6,17-19H,7-16H2,(H,31,35)
InChIKeyQJCJMXOTVQREHC-UHFFFAOYSA-N
MW514.58 g/mol
LogP3.08
Rot. Bonds8

About N-(3-cyano-5-morpholin-4-ylphenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide

N-(3-cyano-5-morpholin-4-ylphenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide (PubChem CID 24966100) has the molecular formula C29H30N4O5 and a molecular weight of 514.58 g/mol. Its IUPAC name is N-(3-cyano-5-morpholin-4-ylphenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(3-cyano-5-morpholin-4-ylphenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
PubChem CID24966100
Molecular FormulaC29H30N4O5
Molecular Weight514.58 g/mol
Exact Mass514.22
IUPAC NameN-(3-cyano-5-morpholin-4-ylphenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
SMILESN#Cc1cc(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(N2CCOCC2)c1
InChIInChI=1S/C29H30N4O5/c30-20-21-17-22(19-23(18-21)33-10-14-37-15-11-33)31-29(35)28(34)26-5-6-27(25-4-2-1-3-24(25)26)38-16-9-32-7-12-36-13-8-32/h1-6,17-19H,7-16H2,(H,31,35)
InChIKeyQJCJMXOTVQREHC-UHFFFAOYSA-N
XLogP3.08
TPSA104.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5-morpholin-4-ylphenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide?
The IUPAC name of N-(3-cyano-5-morpholin-4-ylphenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide (CID 24966100) is N-(3-cyano-5-morpholin-4-ylphenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-(3-cyano-5-morpholin-4-ylphenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide?
The canonical SMILES for N-(3-cyano-5-morpholin-4-ylphenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide is N#Cc1cc(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(N2CCOCC2)c1.
What is the InChIKey of N-(3-cyano-5-morpholin-4-ylphenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide?
The InChIKey is QJCJMXOTVQREHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5/c30-20-21-17-22(19-23(18-21)33-10-14-37-15-11-33)31-29(35)28(34)26-5-6-27(25-4-2-1-3-24(25)26)38-16-9-32-7-12-36-13-8-32/h1-6,17-19H,7-16H2,(H,31,35).
What are the key properties of N-(3-cyano-5-morpholin-4-ylphenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide?
N-(3-cyano-5-morpholin-4-ylphenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide has a molecular weight of 514.58 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5-morpholin-4-ylphenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide is sourced from PubChem (CID 24966100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).