N-butyl-6-[3-(2-cyclopropylacetyl)-4-ethyl-7-methoxyquinolin-6-yl]pyridine-3-carboxamide

C27H31N3O3 — CID 160903744

IUPACN-butyl-6-[3-(2-cyclopropylacetyl)-4-ethyl-7-methoxyquinolin-6-yl]pyridine-3-carboxamide
SMILESCCCCNC(=O)c1ccc(-c2cc3c(CC)c(C(=O)CC4CC4)cnc3cc2OC)nc1
InChIInChI=1S/C27H31N3O3/c1-4-6-11-28-27(32)18-9-10-23(29-15-18)21-13-20-19(5-2)22(25(31)12-17-7-8-17)16-30-24(20)14-26(21)33-3/h9-10,13-17H,4-8,11-12H2,1-3H3,(H,28,32)
InChIKeySAZFAGHOQAXDMB-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.38
Rot. Bonds10

About N-butyl-6-[3-(2-cyclopropylacetyl)-4-ethyl-7-methoxyquinolin-6-yl]pyridine-3-carboxamide

N-butyl-6-[3-(2-cyclopropylacetyl)-4-ethyl-7-methoxyquinolin-6-yl]pyridine-3-carboxamide (PubChem CID 160903744) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is N-butyl-6-[3-(2-cyclopropylacetyl)-4-ethyl-7-methoxyquinolin-6-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-6-[3-(2-cyclopropylacetyl)-4-ethyl-7-methoxyquinolin-6-yl]pyridine-3-carboxamide
PubChem CID160903744
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC NameN-butyl-6-[3-(2-cyclopropylacetyl)-4-ethyl-7-methoxyquinolin-6-yl]pyridine-3-carboxamide
SMILESCCCCNC(=O)c1ccc(-c2cc3c(CC)c(C(=O)CC4CC4)cnc3cc2OC)nc1
InChIInChI=1S/C27H31N3O3/c1-4-6-11-28-27(32)18-9-10-23(29-15-18)21-13-20-19(5-2)22(25(31)12-17-7-8-17)16-30-24(20)14-26(21)33-3/h9-10,13-17H,4-8,11-12H2,1-3H3,(H,28,32)
InChIKeySAZFAGHOQAXDMB-UHFFFAOYSA-N
XLogP5.38
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-6-[3-(2-cyclopropylacetyl)-4-[2-[4-(hydroxymethyl)phenyl]ethyl]-7-methoxyquinolin-6-yl]pyridine-3-carboxamide
CID 161072637
N-butyl-5-[3-(2-cyclopropylacetyl)-7-methoxy-4-(2-phenylethyl)quinolin-6-yl]pyrazine-2-carboxamide
CID 157418250
N-butyl-4-[3-(2-cyclopropylacetyl)-7-methoxy-4-(2-phenylethyl)quinolin-6-yl]-2-fluorobenzamide
CID 159668125
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
N-decyl-6-[5-(decylcarbamoyl)-2-pyridinyl]pyridine-3-carboxamide
CID 102199580
6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-pentylpyridine-3-carboxamide
CID 135283535
N-butyl-6-(3-chloro-4-methoxyanilino)pyridine-3-carboxamide
CID 109151743
4-amino-N-butyl-2-(2-methoxyphenyl)pyrimidine-5-carboxamide
CID 83567272
6-(butylamino)-N-(3-methoxypropyl)pyridine-3-carboxamide
CID 109151550
3,4-dimethoxy-N-octadecylbenzamide
CID 20530777
N-decyl-3,4,5-trimethoxybenzamide
CID 5067444
N-(4-butylphenyl)-6-(2,4-dimethoxyphenyl)pyridine-3-carboxamide
CID 10453002

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-[3-(2-cyclopropylacetyl)-4-ethyl-7-methoxyquinolin-6-yl]pyridine-3-carboxamide?
The IUPAC name of N-butyl-6-[3-(2-cyclopropylacetyl)-4-ethyl-7-methoxyquinolin-6-yl]pyridine-3-carboxamide (CID 160903744) is N-butyl-6-[3-(2-cyclopropylacetyl)-4-ethyl-7-methoxyquinolin-6-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-butyl-6-[3-(2-cyclopropylacetyl)-4-ethyl-7-methoxyquinolin-6-yl]pyridine-3-carboxamide?
The canonical SMILES for N-butyl-6-[3-(2-cyclopropylacetyl)-4-ethyl-7-methoxyquinolin-6-yl]pyridine-3-carboxamide is CCCCNC(=O)c1ccc(-c2cc3c(CC)c(C(=O)CC4CC4)cnc3cc2OC)nc1.
What is the InChIKey of N-butyl-6-[3-(2-cyclopropylacetyl)-4-ethyl-7-methoxyquinolin-6-yl]pyridine-3-carboxamide?
The InChIKey is SAZFAGHOQAXDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-4-6-11-28-27(32)18-9-10-23(29-15-18)21-13-20-19(5-2)22(25(31)12-17-7-8-17)16-30-24(20)14-26(21)33-3/h9-10,13-17H,4-8,11-12H2,1-3H3,(H,28,32).
What are the key properties of N-butyl-6-[3-(2-cyclopropylacetyl)-4-ethyl-7-methoxyquinolin-6-yl]pyridine-3-carboxamide?
N-butyl-6-[3-(2-cyclopropylacetyl)-4-ethyl-7-methoxyquinolin-6-yl]pyridine-3-carboxamide has a molecular weight of 445.56 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-[3-(2-cyclopropylacetyl)-4-ethyl-7-methoxyquinolin-6-yl]pyridine-3-carboxamide is sourced from PubChem (CID 160903744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).