N-butyl-5-[3-(2-cyclopropylacetyl)-7-methoxy-4-(2-phenylethyl)quinolin-6-yl]pyrazine-2-carboxamide

C32H34N4O3 — CID 157418250

IUPACN-butyl-5-[3-(2-cyclopropylacetyl)-7-methoxy-4-(2-phenylethyl)quinolin-6-yl]pyrazine-2-carboxamide
SMILESCCCCNC(=O)c1cnc(-c2cc3c(CCc4ccccc4)c(C(=O)CC4CC4)cnc3cc2OC)cn1
InChIInChI=1S/C32H34N4O3/c1-3-4-14-33-32(38)29-20-35-28(19-36-29)25-16-24-23(13-12-21-8-6-5-7-9-21)26(30(37)15-22-10-11-22)18-34-27(24)17-31(25)39-2/h5-9,16-20,22H,3-4,10-15H2,1-2H3,(H,33,38)
InChIKeyHLIJWMIEDKQEKG-UHFFFAOYSA-N
MW522.65 g/mol
LogP6.00
Rot. Bonds12

About N-butyl-5-[3-(2-cyclopropylacetyl)-7-methoxy-4-(2-phenylethyl)quinolin-6-yl]pyrazine-2-carboxamide

N-butyl-5-[3-(2-cyclopropylacetyl)-7-methoxy-4-(2-phenylethyl)quinolin-6-yl]pyrazine-2-carboxamide (PubChem CID 157418250) has the molecular formula C32H34N4O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is N-butyl-5-[3-(2-cyclopropylacetyl)-7-methoxy-4-(2-phenylethyl)quinolin-6-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-butyl-5-[3-(2-cyclopropylacetyl)-7-methoxy-4-(2-phenylethyl)quinolin-6-yl]pyrazine-2-carboxamide
PubChem CID157418250
Molecular FormulaC32H34N4O3
Molecular Weight522.65 g/mol
Exact Mass522.26
IUPAC NameN-butyl-5-[3-(2-cyclopropylacetyl)-7-methoxy-4-(2-phenylethyl)quinolin-6-yl]pyrazine-2-carboxamide
SMILESCCCCNC(=O)c1cnc(-c2cc3c(CCc4ccccc4)c(C(=O)CC4CC4)cnc3cc2OC)cn1
InChIInChI=1S/C32H34N4O3/c1-3-4-14-33-32(38)29-20-35-28(19-36-29)25-16-24-23(13-12-21-8-6-5-7-9-21)26(30(37)15-22-10-11-22)18-34-27(24)17-31(25)39-2/h5-9,16-20,22H,3-4,10-15H2,1-2H3,(H,33,38)
InChIKeyHLIJWMIEDKQEKG-UHFFFAOYSA-N
XLogP6.00
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-4-[3-(2-cyclopropylacetyl)-7-methoxy-4-(2-phenylethyl)quinolin-6-yl]-2-fluorobenzamide
CID 159668125
N-butyl-6-[3-(2-cyclopropylacetyl)-4-[2-[4-(hydroxymethyl)phenyl]ethyl]-7-methoxyquinolin-6-yl]pyridine-3-carboxamide
CID 161072637
N-butyl-6-[3-(2-cyclopropylacetyl)-4-ethyl-7-methoxyquinolin-6-yl]pyridine-3-carboxamide
CID 160903744
4-[4-benzyl-3-(2-cyclopropylacetyl)-7-fluoroquinolin-6-yl]-N-butyl-2-methylbenzamide;4-[4-benzyl-3-(2-cyclopropylacetyl)-7-(trifluoromethyl)quinolin-6-yl]-N-butyl-2-methylbenzamide;4-[4-(2-bicyclo[1.1.1]pentanylmethyl)-3-(2-cyclopropylacetyl)-7-fluoroquinolin-6-yl]-N-butyl-2-methylbenzamide;N-butyl-4-[3-(2-cyclopropylacetyl)-7-methoxy-4-(2-phenylethyl)quinolin-6-yl]-2-methylbenzamide
CID 159032824
5-[4-benzyl-3-(3,3-dimethylbutanoyl)quinolin-6-yl]-N-butylpyrazine-2-carboxamide
CID 159147203
5-(3-acetyl-4-benzylquinolin-6-yl)-N-butylpyrazine-2-carboxamide
CID 158034486
5-(4-benzylpiperidin-1-yl)-N-butylpyrazine-2-carboxamide
CID 109272418
5-[(2-methoxyphenyl)methylamino]-N-(3-phenylpropyl)pyrazine-2-carboxamide
CID 109282298
5-(butylamino)-N-[2-(3-methoxyphenyl)ethyl]pyrazine-2-carboxamide
CID 109272575
4-amino-N-butyl-2-(2-methoxyphenyl)pyrimidine-5-carboxamide
CID 83567272
1-[4-anilino-6-(6-butyl-3-pyridinyl)-7-(hydroxymethyl)quinolin-3-yl]-2-cyclopropylethanone
CID 161307024
5-[4-(2-methoxyphenyl)piperazin-1-yl]-N-pentylpyrazine-2-carboxamide
CID 109286431

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-[3-(2-cyclopropylacetyl)-7-methoxy-4-(2-phenylethyl)quinolin-6-yl]pyrazine-2-carboxamide?
The IUPAC name of N-butyl-5-[3-(2-cyclopropylacetyl)-7-methoxy-4-(2-phenylethyl)quinolin-6-yl]pyrazine-2-carboxamide (CID 157418250) is N-butyl-5-[3-(2-cyclopropylacetyl)-7-methoxy-4-(2-phenylethyl)quinolin-6-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-butyl-5-[3-(2-cyclopropylacetyl)-7-methoxy-4-(2-phenylethyl)quinolin-6-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-butyl-5-[3-(2-cyclopropylacetyl)-7-methoxy-4-(2-phenylethyl)quinolin-6-yl]pyrazine-2-carboxamide is CCCCNC(=O)c1cnc(-c2cc3c(CCc4ccccc4)c(C(=O)CC4CC4)cnc3cc2OC)cn1.
What is the InChIKey of N-butyl-5-[3-(2-cyclopropylacetyl)-7-methoxy-4-(2-phenylethyl)quinolin-6-yl]pyrazine-2-carboxamide?
The InChIKey is HLIJWMIEDKQEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O3/c1-3-4-14-33-32(38)29-20-35-28(19-36-29)25-16-24-23(13-12-21-8-6-5-7-9-21)26(30(37)15-22-10-11-22)18-34-27(24)17-31(25)39-2/h5-9,16-20,22H,3-4,10-15H2,1-2H3,(H,33,38).
What are the key properties of N-butyl-5-[3-(2-cyclopropylacetyl)-7-methoxy-4-(2-phenylethyl)quinolin-6-yl]pyrazine-2-carboxamide?
N-butyl-5-[3-(2-cyclopropylacetyl)-7-methoxy-4-(2-phenylethyl)quinolin-6-yl]pyrazine-2-carboxamide has a molecular weight of 522.65 g/mol, XLogP of 6.00, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-[3-(2-cyclopropylacetyl)-7-methoxy-4-(2-phenylethyl)quinolin-6-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 157418250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).