1-[4-anilino-6-(6-butyl-3-pyridinyl)-7-(hydroxymethyl)quinolin-3-yl]-2-cyclopropylethanone

C30H31N3O2 — CID 161307024

IUPAC1-[4-anilino-6-(6-butyl-3-pyridinyl)-7-(hydroxymethyl)quinolin-3-yl]-2-cyclopropylethanone
SMILESCCCCc1ccc(-c2cc3c(Nc4ccccc4)c(C(=O)CC4CC4)cnc3cc2CO)cn1
InChIInChI=1S/C30H31N3O2/c1-2-3-7-23-13-12-21(17-31-23)25-16-26-28(15-22(25)19-34)32-18-27(29(35)14-20-10-11-20)30(26)33-24-8-5-4-6-9-24/h4-6,8-9,12-13,15-18,20,34H,2-3,7,10-11,14,19H2,1H3,(H,32,33)
InChIKeyFYYJOLWEMUQVLQ-UHFFFAOYSA-N
MW465.60 g/mol
LogP6.86
Rot. Bonds10

About 1-[4-anilino-6-(6-butyl-3-pyridinyl)-7-(hydroxymethyl)quinolin-3-yl]-2-cyclopropylethanone

1-[4-anilino-6-(6-butyl-3-pyridinyl)-7-(hydroxymethyl)quinolin-3-yl]-2-cyclopropylethanone (PubChem CID 161307024) has the molecular formula C30H31N3O2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 1-[4-anilino-6-(6-butyl-3-pyridinyl)-7-(hydroxymethyl)quinolin-3-yl]-2-cyclopropylethanone.

Molecular Properties

Compound Name1-[4-anilino-6-(6-butyl-3-pyridinyl)-7-(hydroxymethyl)quinolin-3-yl]-2-cyclopropylethanone
PubChem CID161307024
Molecular FormulaC30H31N3O2
Molecular Weight465.60 g/mol
Exact Mass465.24
IUPAC Name1-[4-anilino-6-(6-butyl-3-pyridinyl)-7-(hydroxymethyl)quinolin-3-yl]-2-cyclopropylethanone
SMILESCCCCc1ccc(-c2cc3c(Nc4ccccc4)c(C(=O)CC4CC4)cnc3cc2CO)cn1
InChIInChI=1S/C30H31N3O2/c1-2-3-7-23-13-12-21(17-31-23)25-16-26-28(15-22(25)19-34)32-18-27(29(35)14-20-10-11-20)30(26)33-24-8-5-4-6-9-24/h4-6,8-9,12-13,15-18,20,34H,2-3,7,10-11,14,19H2,1H3,(H,32,33)
InChIKeyFYYJOLWEMUQVLQ-UHFFFAOYSA-N
XLogP6.86
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-(6-butyl-3-pyridinyl)-7-methyl-4-(methylamino)quinolin-3-yl]-2-cyclopropylethanone
CID 161307022
1-(4-anilino-7-methyl-3-propanoylquinolin-6-yl)pentan-2-one
CID 159144496
1-[4-anilino-6-[6-(butylamino)-3-pyridinyl]quinolin-3-yl]ethanone
CID 161061498
N-butyl-5-[3-(2-cyclopropylacetyl)-7-methoxy-4-(2-phenylethyl)quinolin-6-yl]pyrazine-2-carboxamide
CID 157418250
4-anilino-6-(hexylamino)-N-methylquinoline-3-carboxamide
CID 156631271
diethyl 4-(4-anilinoanilino)quinoline-3,6-dicarboxylate
CID 23936289
4-anilino-6-(1-butylpyrazol-4-yl)-N-propan-2-ylquinoline-3-carboxamide
CID 157152212
4-anilino-N-ethyl-6-[3-fluoro-4-(methylcarbamoyl)phenyl]quinoline-3-carboxamide
CID 156547219
[4-[[4-(4-anilino-3-carbamoylquinolin-6-yl)benzoyl]amino]cyclohexyl]carbamic acid
CID 156535535
4-anilino-6-[(1-butanoylpiperidin-4-yl)methoxy]-N-tert-butylquinoline-3-carboxamide;4-anilino-6-[(1-butanoylpiperidin-4-yl)methoxy]-N-propan-2-ylquinoline-3-carboxamide;1-[4-anilino-6-[(1-butanoylpiperidin-4-yl)methoxy]quinolin-3-yl]butan-1-one;1-[4-[[4-(benzylamino)-3-(2-cyclopropylacetyl)-7-(hydroxymethyl)quinolin-6-yl]oxymethyl]piperidin-1-yl]butan-1-one;1-[4-[[4-(2-bicyclo[1.1.1]pentanylamino)-3-(2-cyclopropylacetyl)-7-fluoroquinolin-6-yl]oxymethyl]piperidin-1-yl]butan-1-one
CID 160768224
4-anilino-6-(1-ethylpyrazol-4-yl)-7-methoxy-N-methylquinoline-3-carboxamide
CID 156547134
4-anilino-6,7-dimethoxy-N-methylquinoline-3-carboxamide
CID 127029779

Frequently Asked Questions

What is the IUPAC name of 1-[4-anilino-6-(6-butyl-3-pyridinyl)-7-(hydroxymethyl)quinolin-3-yl]-2-cyclopropylethanone?
The IUPAC name of 1-[4-anilino-6-(6-butyl-3-pyridinyl)-7-(hydroxymethyl)quinolin-3-yl]-2-cyclopropylethanone (CID 161307024) is 1-[4-anilino-6-(6-butyl-3-pyridinyl)-7-(hydroxymethyl)quinolin-3-yl]-2-cyclopropylethanone.
What is the SMILES notation for 1-[4-anilino-6-(6-butyl-3-pyridinyl)-7-(hydroxymethyl)quinolin-3-yl]-2-cyclopropylethanone?
The canonical SMILES for 1-[4-anilino-6-(6-butyl-3-pyridinyl)-7-(hydroxymethyl)quinolin-3-yl]-2-cyclopropylethanone is CCCCc1ccc(-c2cc3c(Nc4ccccc4)c(C(=O)CC4CC4)cnc3cc2CO)cn1.
What is the InChIKey of 1-[4-anilino-6-(6-butyl-3-pyridinyl)-7-(hydroxymethyl)quinolin-3-yl]-2-cyclopropylethanone?
The InChIKey is FYYJOLWEMUQVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O2/c1-2-3-7-23-13-12-21(17-31-23)25-16-26-28(15-22(25)19-34)32-18-27(29(35)14-20-10-11-20)30(26)33-24-8-5-4-6-9-24/h4-6,8-9,12-13,15-18,20,34H,2-3,7,10-11,14,19H2,1H3,(H,32,33).
What are the key properties of 1-[4-anilino-6-(6-butyl-3-pyridinyl)-7-(hydroxymethyl)quinolin-3-yl]-2-cyclopropylethanone?
1-[4-anilino-6-(6-butyl-3-pyridinyl)-7-(hydroxymethyl)quinolin-3-yl]-2-cyclopropylethanone has a molecular weight of 465.60 g/mol, XLogP of 6.86, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-anilino-6-(6-butyl-3-pyridinyl)-7-(hydroxymethyl)quinolin-3-yl]-2-cyclopropylethanone is sourced from PubChem (CID 161307024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).