N-tert-butyl-2-(4-cyanophenyl)-2-(5,6,7-trimethoxy-2-oxo-4-phenylquinolin-1-yl)acetamide

C31H31N3O5 — CID 166443610

IUPACN-tert-butyl-2-(4-cyanophenyl)-2-(5,6,7-trimethoxy-2-oxo-4-phenylquinolin-1-yl)acetamide
SMILESCOc1cc2c(c(-c3ccccc3)cc(=O)n2C(C(=O)NC(C)(C)C)c2ccc(C#N)cc2)c(OC)c1OC
InChIInChI=1S/C31H31N3O5/c1-31(2,3)33-30(36)27(21-14-12-19(18-32)13-15-21)34-23-17-24(37-4)28(38-5)29(39-6)26(23)22(16-25(34)35)20-10-8-7-9-11-20/h7-17,27H,1-6H3,(H,33,36)
InChIKeyNYVSZHQVNYYTHS-UHFFFAOYSA-N
MW525.61 g/mol
LogP5.07
Rot. Bonds7

About N-tert-butyl-2-(4-cyanophenyl)-2-(5,6,7-trimethoxy-2-oxo-4-phenylquinolin-1-yl)acetamide

N-tert-butyl-2-(4-cyanophenyl)-2-(5,6,7-trimethoxy-2-oxo-4-phenylquinolin-1-yl)acetamide (PubChem CID 166443610) has the molecular formula C31H31N3O5 and a molecular weight of 525.61 g/mol. Its IUPAC name is N-tert-butyl-2-(4-cyanophenyl)-2-(5,6,7-trimethoxy-2-oxo-4-phenylquinolin-1-yl)acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-(4-cyanophenyl)-2-(5,6,7-trimethoxy-2-oxo-4-phenylquinolin-1-yl)acetamide
PubChem CID166443610
Molecular FormulaC31H31N3O5
Molecular Weight525.61 g/mol
Exact Mass525.23
IUPAC NameN-tert-butyl-2-(4-cyanophenyl)-2-(5,6,7-trimethoxy-2-oxo-4-phenylquinolin-1-yl)acetamide
SMILESCOc1cc2c(c(-c3ccccc3)cc(=O)n2C(C(=O)NC(C)(C)C)c2ccc(C#N)cc2)c(OC)c1OC
InChIInChI=1S/C31H31N3O5/c1-31(2,3)33-30(36)27(21-14-12-19(18-32)13-15-21)34-23-17-24(37-4)28(38-5)29(39-6)26(23)22(16-25(34)35)20-10-8-7-9-11-20/h7-17,27H,1-6H3,(H,33,36)
InChIKeyNYVSZHQVNYYTHS-UHFFFAOYSA-N
XLogP5.07
TPSA102.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[[2-(4-methylphenyl)-2-(5,6,7-trimethoxy-2-oxo-4-phenylquinolin-1-yl)acetyl]amino]methyl propanoate
CID 166443254
(2S,3R)-2,3-dibromo-N-tert-butyl-3-(4-cyanophenyl)propanamide
CID 7039397
4-[2-hydroxy-3-(7-methoxy-2-oxo-4-phenylquinolin-1-yl)propoxy]benzonitrile
CID 42956062
[2-(tert-butylamino)-1-(4-methoxycarbonylphenyl)-2-oxoethyl] 4-cyanobenzoate
CID 176691381
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-phenylethyl]urea
CID 38288341
N-tert-butyl-2-(1,4-dioxo-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 71507273
N-tert-butyl-2-[5-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-6,12-dioxobenzo[c][1,5]benzodiazocin-11-yl]-2-phenylacetamide
CID 15355771
tert-butyl N-[(R)-benzenesulfonyl-(4-cyanophenyl)methyl]carbamate
CID 124581087
4-cyano-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide
CID 7719116
methyl 3-(4-cyanophenyl)-2,3-dihydroxy-2-phenylpropanoate
CID 141252703
N-tert-butyl-2-(4-cyano-2-methoxyanilino)acetamide
CID 104848764
4-(2,3,4,6-tetramethoxyphenyl)benzonitrile
CID 11771002

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(4-cyanophenyl)-2-(5,6,7-trimethoxy-2-oxo-4-phenylquinolin-1-yl)acetamide?
The IUPAC name of N-tert-butyl-2-(4-cyanophenyl)-2-(5,6,7-trimethoxy-2-oxo-4-phenylquinolin-1-yl)acetamide (CID 166443610) is N-tert-butyl-2-(4-cyanophenyl)-2-(5,6,7-trimethoxy-2-oxo-4-phenylquinolin-1-yl)acetamide.
What is the SMILES notation for N-tert-butyl-2-(4-cyanophenyl)-2-(5,6,7-trimethoxy-2-oxo-4-phenylquinolin-1-yl)acetamide?
The canonical SMILES for N-tert-butyl-2-(4-cyanophenyl)-2-(5,6,7-trimethoxy-2-oxo-4-phenylquinolin-1-yl)acetamide is COc1cc2c(c(-c3ccccc3)cc(=O)n2C(C(=O)NC(C)(C)C)c2ccc(C#N)cc2)c(OC)c1OC.
What is the InChIKey of N-tert-butyl-2-(4-cyanophenyl)-2-(5,6,7-trimethoxy-2-oxo-4-phenylquinolin-1-yl)acetamide?
The InChIKey is NYVSZHQVNYYTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O5/c1-31(2,3)33-30(36)27(21-14-12-19(18-32)13-15-21)34-23-17-24(37-4)28(38-5)29(39-6)26(23)22(16-25(34)35)20-10-8-7-9-11-20/h7-17,27H,1-6H3,(H,33,36).
What are the key properties of N-tert-butyl-2-(4-cyanophenyl)-2-(5,6,7-trimethoxy-2-oxo-4-phenylquinolin-1-yl)acetamide?
N-tert-butyl-2-(4-cyanophenyl)-2-(5,6,7-trimethoxy-2-oxo-4-phenylquinolin-1-yl)acetamide has a molecular weight of 525.61 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(4-cyanophenyl)-2-(5,6,7-trimethoxy-2-oxo-4-phenylquinolin-1-yl)acetamide is sourced from PubChem (CID 166443610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).