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

C34H37N3O4 — CID 161072637

IUPACN-butyl-6-[3-(2-cyclopropylacetyl)-4-[2-[4-(hydroxymethyl)phenyl]ethyl]-7-methoxyquinolin-6-yl]pyridine-3-carboxamide
SMILESCCCCNC(=O)c1ccc(-c2cc3c(CCc4ccc(CO)cc4)c(C(=O)CC4CC4)cnc3cc2OC)nc1
InChIInChI=1S/C34H37N3O4/c1-3-4-15-35-34(40)25-12-14-30(36-19-25)28-17-27-26(13-11-22-5-9-24(21-38)10-6-22)29(32(39)16-23-7-8-23)20-37-31(27)18-33(28)41-2/h5-6,9-10,12,14,17-20,23,38H,3-4,7-8,11,13,15-16,21H2,1-2H3,(H,35,40)
InChIKeyCNPNIBIIXOGPQG-UHFFFAOYSA-N
MW551.69 g/mol
LogP6.10
Rot. Bonds13

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

N-butyl-6-[3-(2-cyclopropylacetyl)-4-[2-[4-(hydroxymethyl)phenyl]ethyl]-7-methoxyquinolin-6-yl]pyridine-3-carboxamide (PubChem CID 161072637) has the molecular formula C34H37N3O4 and a molecular weight of 551.69 g/mol. Its IUPAC name is N-butyl-6-[3-(2-cyclopropylacetyl)-4-[2-[4-(hydroxymethyl)phenyl]ethyl]-7-methoxyquinolin-6-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-6-[3-(2-cyclopropylacetyl)-4-[2-[4-(hydroxymethyl)phenyl]ethyl]-7-methoxyquinolin-6-yl]pyridine-3-carboxamide
PubChem CID161072637
Molecular FormulaC34H37N3O4
Molecular Weight551.69 g/mol
Exact Mass551.28
IUPAC NameN-butyl-6-[3-(2-cyclopropylacetyl)-4-[2-[4-(hydroxymethyl)phenyl]ethyl]-7-methoxyquinolin-6-yl]pyridine-3-carboxamide
SMILESCCCCNC(=O)c1ccc(-c2cc3c(CCc4ccc(CO)cc4)c(C(=O)CC4CC4)cnc3cc2OC)nc1
InChIInChI=1S/C34H37N3O4/c1-3-4-15-35-34(40)25-12-14-30(36-19-25)28-17-27-26(13-11-22-5-9-24(21-38)10-6-22)29(32(39)16-23-7-8-23)20-37-31(27)18-33(28)41-2/h5-6,9-10,12,14,17-20,23,38H,3-4,7-8,11,13,15-16,21H2,1-2H3,(H,35,40)
InChIKeyCNPNIBIIXOGPQG-UHFFFAOYSA-N
XLogP6.10
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 56.10
H-Bond Donors ≤ 52
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-6-[3-(2-cyclopropylacetyl)-4-ethyl-7-methoxyquinolin-6-yl]pyridine-3-carboxamide
CID 160903744
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-(4-butylphenyl)-6-(2,4-dimethoxyphenyl)pyridine-3-carboxamide
CID 10453002
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-2-[4-(hydroxymethyl)-2-methoxyphenoxy]acetamide
CID 60627689
N-butyl-6-(3-chloro-4-methoxyanilino)pyridine-3-carboxamide
CID 109151743
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
6-[4-(hydroxymethyl)piperidin-1-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
CID 56742685

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-[3-(2-cyclopropylacetyl)-4-[2-[4-(hydroxymethyl)phenyl]ethyl]-7-methoxyquinolin-6-yl]pyridine-3-carboxamide?
The IUPAC name of N-butyl-6-[3-(2-cyclopropylacetyl)-4-[2-[4-(hydroxymethyl)phenyl]ethyl]-7-methoxyquinolin-6-yl]pyridine-3-carboxamide (CID 161072637) is N-butyl-6-[3-(2-cyclopropylacetyl)-4-[2-[4-(hydroxymethyl)phenyl]ethyl]-7-methoxyquinolin-6-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-butyl-6-[3-(2-cyclopropylacetyl)-4-[2-[4-(hydroxymethyl)phenyl]ethyl]-7-methoxyquinolin-6-yl]pyridine-3-carboxamide?
The canonical SMILES for N-butyl-6-[3-(2-cyclopropylacetyl)-4-[2-[4-(hydroxymethyl)phenyl]ethyl]-7-methoxyquinolin-6-yl]pyridine-3-carboxamide is CCCCNC(=O)c1ccc(-c2cc3c(CCc4ccc(CO)cc4)c(C(=O)CC4CC4)cnc3cc2OC)nc1.
What is the InChIKey of N-butyl-6-[3-(2-cyclopropylacetyl)-4-[2-[4-(hydroxymethyl)phenyl]ethyl]-7-methoxyquinolin-6-yl]pyridine-3-carboxamide?
The InChIKey is CNPNIBIIXOGPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O4/c1-3-4-15-35-34(40)25-12-14-30(36-19-25)28-17-27-26(13-11-22-5-9-24(21-38)10-6-22)29(32(39)16-23-7-8-23)20-37-31(27)18-33(28)41-2/h5-6,9-10,12,14,17-20,23,38H,3-4,7-8,11,13,15-16,21H2,1-2H3,(H,35,40).
What are the key properties of N-butyl-6-[3-(2-cyclopropylacetyl)-4-[2-[4-(hydroxymethyl)phenyl]ethyl]-7-methoxyquinolin-6-yl]pyridine-3-carboxamide?
N-butyl-6-[3-(2-cyclopropylacetyl)-4-[2-[4-(hydroxymethyl)phenyl]ethyl]-7-methoxyquinolin-6-yl]pyridine-3-carboxamide has a molecular weight of 551.69 g/mol, XLogP of 6.10, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-[3-(2-cyclopropylacetyl)-4-[2-[4-(hydroxymethyl)phenyl]ethyl]-7-methoxyquinolin-6-yl]pyridine-3-carboxamide is sourced from PubChem (CID 161072637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).