4-[6-(but-2-ynoylamino)-7-(1-methylpyrrolidin-3-yl)oxyquinolin-4-yl]oxy-N-pyridin-2-ylbenzamide

C30H27N5O4 — CID 145059730

IUPAC4-[6-(but-2-ynoylamino)-7-(1-methylpyrrolidin-3-yl)oxyquinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
SMILESCC#CC(=O)Nc1cc2c(Oc3ccc(C(=O)Nc4ccccn4)cc3)ccnc2cc1OC1CCN(C)C1
InChIInChI=1S/C30H27N5O4/c1-3-6-29(36)33-25-17-23-24(18-27(25)39-22-13-16-35(2)19-22)31-15-12-26(23)38-21-10-8-20(9-11-21)30(37)34-28-7-4-5-14-32-28/h4-5,7-12,14-15,17-18,22H,13,16,19H2,1-2H3,(H,33,36)(H,32,34,37)
InChIKeyXPASYXIAJLAIMH-UHFFFAOYSA-N
MW521.58 g/mol
LogP4.72
Rot. Bonds7

About 4-[6-(but-2-ynoylamino)-7-(1-methylpyrrolidin-3-yl)oxyquinolin-4-yl]oxy-N-pyridin-2-ylbenzamide

4-[6-(but-2-ynoylamino)-7-(1-methylpyrrolidin-3-yl)oxyquinolin-4-yl]oxy-N-pyridin-2-ylbenzamide (PubChem CID 145059730) has the molecular formula C30H27N5O4 and a molecular weight of 521.58 g/mol. Its IUPAC name is 4-[6-(but-2-ynoylamino)-7-(1-methylpyrrolidin-3-yl)oxyquinolin-4-yl]oxy-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[6-(but-2-ynoylamino)-7-(1-methylpyrrolidin-3-yl)oxyquinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
PubChem CID145059730
Molecular FormulaC30H27N5O4
Molecular Weight521.58 g/mol
Exact Mass521.21
IUPAC Name4-[6-(but-2-ynoylamino)-7-(1-methylpyrrolidin-3-yl)oxyquinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
SMILESCC#CC(=O)Nc1cc2c(Oc3ccc(C(=O)Nc4ccccn4)cc3)ccnc2cc1OC1CCN(C)C1
InChIInChI=1S/C30H27N5O4/c1-3-6-29(36)33-25-17-23-24(18-27(25)39-22-13-16-35(2)19-22)31-15-12-26(23)38-21-10-8-20(9-11-21)30(37)34-28-7-4-5-14-32-28/h4-5,7-12,14-15,17-18,22H,13,16,19H2,1-2H3,(H,33,36)(H,32,34,37)
InChIKeyXPASYXIAJLAIMH-UHFFFAOYSA-N
XLogP4.72
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.58
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[7-[(2S)-2,3-dihydroxypropoxy]-6-(prop-2-enoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
CID 121280748
4-[6-[3-morpholin-4-ylpropyl(prop-2-enoyl)amino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
CID 121273727
4-[6-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
CID 121273448
6-methoxy-4-(1-methylpyrrolidin-3-yl)oxyquinoline
CID 126953937
4-[6-(but-2-ynoylamino)quinolin-4-yl]oxy-N-(4-methylpyrimidin-2-yl)benzamide
CID 121273577
N-(4-ethyl-2-pyridinyl)-4-[7-methoxy-6-(prop-2-enoylamino)quinolin-4-yl]oxybenzamide
CID 121273694
N-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]-4-[6-(but-2-ynoylamino)-7-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxybenzamide
CID 145059666
4-(6-aminoquinolin-4-yl)oxy-N-(4-ethyl-2-pyridinyl)benzamide
CID 121273481
N-pyridin-2-yl-4-pyrimidin-2-yloxybenzamide
CID 56724080
4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-methyl-N-pyridin-2-ylquinoline-6-carboxamide
CID 58272647
N-[4-(1-methylpiperidin-4-yl)oxyphenyl]quinoxaline-6-carboxamide
CID 131913221
N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]quinoline-6-carboxamide
CID 118063587

Frequently Asked Questions

What is the IUPAC name of 4-[6-(but-2-ynoylamino)-7-(1-methylpyrrolidin-3-yl)oxyquinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[6-(but-2-ynoylamino)-7-(1-methylpyrrolidin-3-yl)oxyquinolin-4-yl]oxy-N-pyridin-2-ylbenzamide (CID 145059730) is 4-[6-(but-2-ynoylamino)-7-(1-methylpyrrolidin-3-yl)oxyquinolin-4-yl]oxy-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[6-(but-2-ynoylamino)-7-(1-methylpyrrolidin-3-yl)oxyquinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[6-(but-2-ynoylamino)-7-(1-methylpyrrolidin-3-yl)oxyquinolin-4-yl]oxy-N-pyridin-2-ylbenzamide is CC#CC(=O)Nc1cc2c(Oc3ccc(C(=O)Nc4ccccn4)cc3)ccnc2cc1OC1CCN(C)C1.
What is the InChIKey of 4-[6-(but-2-ynoylamino)-7-(1-methylpyrrolidin-3-yl)oxyquinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?
The InChIKey is XPASYXIAJLAIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O4/c1-3-6-29(36)33-25-17-23-24(18-27(25)39-22-13-16-35(2)19-22)31-15-12-26(23)38-21-10-8-20(9-11-21)30(37)34-28-7-4-5-14-32-28/h4-5,7-12,14-15,17-18,22H,13,16,19H2,1-2H3,(H,33,36)(H,32,34,37).
What are the key properties of 4-[6-(but-2-ynoylamino)-7-(1-methylpyrrolidin-3-yl)oxyquinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?
4-[6-(but-2-ynoylamino)-7-(1-methylpyrrolidin-3-yl)oxyquinolin-4-yl]oxy-N-pyridin-2-ylbenzamide has a molecular weight of 521.58 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(but-2-ynoylamino)-7-(1-methylpyrrolidin-3-yl)oxyquinolin-4-yl]oxy-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 145059730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).